GENERAL INFO

Title: 000038284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -650.963192980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3354 2.4456 0.5065 2.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7147 -95.9049 -84.3975 -10.6398 -2.5508 -2.0119

JOB |

Energies

Energy Value Units
SCF Done: -650.963159359 Eh
Zero-point correction 0.190269 Eh
Thermal correction to Energy 0.202561 Eh
Thermal correction to Enthalpy 0.203505 Eh
Thermal correction to Gibbs Free Energy 0.149875 Eh
Sum of electronic and zero-point Energies -650.772891 Eh
Sum of electronic and thermal Energies -650.760599 Eh
Sum of electronic and thermal Enthalpies -650.759655 Eh
Sum of electronic and thermal Free Energies -650.813284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3519 -2.3045 0.9569 2.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5801 -94.5373 -85.8079 -9.8419 4.2210 4.2545

JOB |

Energies

Energy Value Units
SCF Done: -650.963159359 Eh
Zero-point correction 0.190269 Eh
Thermal correction to Energy 0.202561 Eh
Thermal correction to Enthalpy 0.203505 Eh
Thermal correction to Gibbs Free Energy 0.149875 Eh
Sum of electronic and zero-point Energies -650.772891 Eh
Sum of electronic and thermal Energies -650.760599 Eh
Sum of electronic and thermal Enthalpies -650.759655 Eh
Sum of electronic and thermal Free Energies -650.813284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3519 -2.3045 0.9569 2.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5801 -94.5373 -85.8079 -9.8419 4.2210 4.2545

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