GENERAL INFO

Title: 000007651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
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: -616.520465625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2269 -1.2523 -1.1485 2.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7982 -82.1068 -84.8135 -3.7202 -3.2307 -5.7387

JOB |

Energies

Energy Value Units
SCF Done: -616.520423918 Eh
Zero-point correction 0.250781 Eh
Thermal correction to Energy 0.264488 Eh
Thermal correction to Enthalpy 0.265432 Eh
Thermal correction to Gibbs Free Energy 0.208018 Eh
Sum of electronic and zero-point Energies -616.269643 Eh
Sum of electronic and thermal Energies -616.255936 Eh
Sum of electronic and thermal Enthalpies -616.254992 Eh
Sum of electronic and thermal Free Energies -616.312406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1891 1.2545 1.1849 2.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2724 -82.0275 -85.2352 3.3143 3.1328 -5.7411

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