GENERAL INFO

Title: 000011050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 O 1
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: -574.664034649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0554 -0.3700 0.0000 5.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0598 -63.1644 -84.9130 1.4665 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -574.664033303 Eh
Zero-point correction 0.167143 Eh
Thermal correction to Energy 0.176594 Eh
Thermal correction to Enthalpy 0.177538 Eh
Thermal correction to Gibbs Free Energy 0.132412 Eh
Sum of electronic and zero-point Energies -574.496890 Eh
Sum of electronic and thermal Energies -574.487440 Eh
Sum of electronic and thermal Enthalpies -574.486496 Eh
Sum of electronic and thermal Free Energies -574.531621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0578 -0.3354 0.0000 5.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9151 -63.1444 -84.9132 1.2980 0.0001 -0.0001

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