GENERAL INFO

Title: 000271616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.518205867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7989 3.7298 1.4252 4.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3754 -96.5028 -85.8317 2.6979 6.1687 -2.0832

JOB |

Energies

Energy Value Units
SCF Done: -654.518231798 Eh
Zero-point correction 0.254501 Eh
Thermal correction to Energy 0.269845 Eh
Thermal correction to Enthalpy 0.270789 Eh
Thermal correction to Gibbs Free Energy 0.210676 Eh
Sum of electronic and zero-point Energies -654.263731 Eh
Sum of electronic and thermal Energies -654.248387 Eh
Sum of electronic and thermal Enthalpies -654.247443 Eh
Sum of electronic and thermal Free Energies -654.307556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5614 2.5790 3.1007 4.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4375 -88.6801 -95.1053 -5.7587 0.2698 -5.2503

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