GENERAL INFO

Title: 000263092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.507103020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8090 -1.1756 -0.0021 4.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5317 -68.2210 -86.7456 -3.8647 -0.0069 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -616.507092703 Eh
Zero-point correction 0.248642 Eh
Thermal correction to Energy 0.263586 Eh
Thermal correction to Enthalpy 0.264530 Eh
Thermal correction to Gibbs Free Energy 0.206299 Eh
Sum of electronic and zero-point Energies -616.258451 Eh
Sum of electronic and thermal Energies -616.243507 Eh
Sum of electronic and thermal Enthalpies -616.242563 Eh
Sum of electronic and thermal Free Energies -616.300794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7932 -1.2383 0.0021 4.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0731 -68.2059 -86.7457 4.1334 -0.0083 0.0018

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