GENERAL INFO

Title: 000076662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 2
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: -421.429374229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6528 -2.1847 -0.0049 3.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4907 -54.1364 -54.1966 4.4895 0.0119 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -421.429372357 Eh
Zero-point correction 0.132512 Eh
Thermal correction to Energy 0.141264 Eh
Thermal correction to Enthalpy 0.142209 Eh
Thermal correction to Gibbs Free Energy 0.098013 Eh
Sum of electronic and zero-point Energies -421.296861 Eh
Sum of electronic and thermal Energies -421.288108 Eh
Sum of electronic and thermal Enthalpies -421.287164 Eh
Sum of electronic and thermal Free Energies -421.331359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6394 -2.2008 0.0017 3.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8166 -54.3413 -54.1966 -4.2682 0.0101 -0.0036

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