GENERAL INFO

Title: 000020758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -498.753427574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0785 -1.3151 -2.7058 3.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7212 -59.1722 -67.1672 7.3609 7.8626 -0.4063

JOB |

Energies

Energy Value Units
SCF Done: -498.753427514 Eh
Zero-point correction 0.168989 Eh
Thermal correction to Energy 0.178243 Eh
Thermal correction to Enthalpy 0.179187 Eh
Thermal correction to Gibbs Free Energy 0.134750 Eh
Sum of electronic and zero-point Energies -498.584438 Eh
Sum of electronic and thermal Energies -498.575185 Eh
Sum of electronic and thermal Enthalpies -498.574240 Eh
Sum of electronic and thermal Free Energies -498.618678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0669 1.2145 -2.7528 3.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8438 -59.0555 -67.0924 6.8720 -7.7039 0.0085

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