GENERAL INFO

Title: 000170217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -688.047235528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5482 2.4340 0.8435 2.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8354 -92.3159 -88.4826 -7.4651 4.7506 -4.7045

JOB |

Energies

Energy Value Units
SCF Done: -688.047221225 Eh
Zero-point correction 0.188886 Eh
Thermal correction to Energy 0.201937 Eh
Thermal correction to Enthalpy 0.202882 Eh
Thermal correction to Gibbs Free Energy 0.148665 Eh
Sum of electronic and zero-point Energies -687.858335 Eh
Sum of electronic and thermal Energies -687.845284 Eh
Sum of electronic and thermal Enthalpies -687.844340 Eh
Sum of electronic and thermal Free Energies -687.898557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5829 -2.4255 -0.8447 2.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0831 -92.2584 -88.6492 7.7339 -4.3862 -4.4247

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