GENERAL INFO

Title: 000276366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.269822726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4738 -3.3271 -4.4389 5.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4817 -84.5201 -88.0698 1.4438 -5.3001 -5.9485

JOB |

Energies

Energy Value Units
SCF Done: -615.269827909 Eh
Zero-point correction 0.231400 Eh
Thermal correction to Energy 0.242998 Eh
Thermal correction to Enthalpy 0.243942 Eh
Thermal correction to Gibbs Free Energy 0.193919 Eh
Sum of electronic and zero-point Energies -615.038428 Eh
Sum of electronic and thermal Energies -615.026830 Eh
Sum of electronic and thermal Enthalpies -615.025886 Eh
Sum of electronic and thermal Free Energies -615.075909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5507 -3.0491 -4.6090 5.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7816 -84.0744 -88.5251 1.3316 -5.7253 -5.7463

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