GENERAL INFO

Title: 000145280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -497.482392944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1770 -0.0008 1.5714 1.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3127 -86.8681 -61.2059 0.1616 -0.6039 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -497.482384393 Eh
Zero-point correction 0.144768 Eh
Thermal correction to Energy 0.153815 Eh
Thermal correction to Enthalpy 0.154759 Eh
Thermal correction to Gibbs Free Energy 0.110565 Eh
Sum of electronic and zero-point Energies -497.337616 Eh
Sum of electronic and thermal Energies -497.328569 Eh
Sum of electronic and thermal Enthalpies -497.327625 Eh
Sum of electronic and thermal Free Energies -497.371819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2567 -0.0001 1.5603 1.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2837 -86.8687 -60.9560 -0.0053 0.0557 -0.0007

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