GENERAL INFO

Title: 000070135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47330
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: -498.768943486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4372 4.2213 -0.0010 4.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4064 -58.0884 -67.1451 -4.0179 0.0014 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -498.768948264 Eh
Zero-point correction 0.165821 Eh
Thermal correction to Energy 0.176781 Eh
Thermal correction to Enthalpy 0.177725 Eh
Thermal correction to Gibbs Free Energy 0.129204 Eh
Sum of electronic and zero-point Energies -498.603128 Eh
Sum of electronic and thermal Energies -498.592167 Eh
Sum of electronic and thermal Enthalpies -498.591223 Eh
Sum of electronic and thermal Free Energies -498.639744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2867 -4.3048 0.0010 4.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1500 -58.3852 -67.1455 4.3018 -0.0016 0.0023

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