GENERAL INFO

Title: 000069154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -460.674305015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0860 -1.9803 1.2572 2.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3961 -48.5339 -64.0849 -0.9811 -3.6655 3.6517

JOB |

Energies

Energy Value Units
SCF Done: -460.674263005 Eh
Zero-point correction 0.161154 Eh
Thermal correction to Energy 0.170334 Eh
Thermal correction to Enthalpy 0.171278 Eh
Thermal correction to Gibbs Free Energy 0.126948 Eh
Sum of electronic and zero-point Energies -460.513109 Eh
Sum of electronic and thermal Energies -460.503929 Eh
Sum of electronic and thermal Enthalpies -460.502985 Eh
Sum of electronic and thermal Free Energies -460.547315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7586 -0.9361 -1.2422 2.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9282 -50.1227 -64.1277 -0.5258 -4.8702 1.4492

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