GENERAL INFO

Title: 000219605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2
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: -536.805735856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6926 1.1788 1.0028 2.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2744 -70.9211 -73.7260 -0.5463 4.4230 2.0804

JOB |

Energies

Energy Value Units
SCF Done: -536.805715614 Eh
Zero-point correction 0.171759 Eh
Thermal correction to Energy 0.183280 Eh
Thermal correction to Enthalpy 0.184224 Eh
Thermal correction to Gibbs Free Energy 0.132507 Eh
Sum of electronic and zero-point Energies -536.633957 Eh
Sum of electronic and thermal Energies -536.622436 Eh
Sum of electronic and thermal Enthalpies -536.621492 Eh
Sum of electronic and thermal Free Energies -536.673209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5382 -0.6217 1.5833 2.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4314 -73.2394 -72.8225 -1.9005 -2.2553 -2.3311

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