GENERAL INFO

Title: 000220041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128436
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: -615.309088660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5143 2.7742 -0.8139 3.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2839 -74.7145 -86.9633 4.8190 -0.3557 -0.7928

JOB |

Energies

Energy Value Units
SCF Done: -615.309109337 Eh
Zero-point correction 0.227611 Eh
Thermal correction to Energy 0.241047 Eh
Thermal correction to Enthalpy 0.241992 Eh
Thermal correction to Gibbs Free Energy 0.188934 Eh
Sum of electronic and zero-point Energies -615.081498 Eh
Sum of electronic and thermal Energies -615.068062 Eh
Sum of electronic and thermal Enthalpies -615.067118 Eh
Sum of electronic and thermal Free Energies -615.120175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3659 2.8280 0.8867 3.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2619 -75.1796 -86.9422 -5.2778 0.3335 0.1859

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