GENERAL INFO

Title: 000010312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -422.386037128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4393 -2.6084 1.6757 3.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0134 -62.1088 -57.4077 -7.6388 3.1720 -1.5403

JOB |

Energies

Energy Value Units
SCF Done: -422.386020952 Eh
Zero-point correction 0.140190 Eh
Thermal correction to Energy 0.148781 Eh
Thermal correction to Enthalpy 0.149725 Eh
Thermal correction to Gibbs Free Energy 0.106215 Eh
Sum of electronic and zero-point Energies -422.245831 Eh
Sum of electronic and thermal Energies -422.237240 Eh
Sum of electronic and thermal Enthalpies -422.236296 Eh
Sum of electronic and thermal Free Energies -422.279805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6090 2.9602 0.8190 3.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6387 -56.3157 -62.2699 7.6476 2.4596 -3.1012

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