GENERAL INFO

Title: 000061517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44802
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: -616.528153426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0479 1.1608 1.5347 1.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6833 -75.8939 -90.8174 1.3818 7.8171 -4.9437

JOB |

Energies

Energy Value Units
SCF Done: -616.528123989 Eh
Zero-point correction 0.250487 Eh
Thermal correction to Energy 0.264493 Eh
Thermal correction to Enthalpy 0.265438 Eh
Thermal correction to Gibbs Free Energy 0.206766 Eh
Sum of electronic and zero-point Energies -616.277637 Eh
Sum of electronic and thermal Energies -616.263631 Eh
Sum of electronic and thermal Enthalpies -616.262686 Eh
Sum of electronic and thermal Free Energies -616.321358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 1.1943 -1.5095 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7989 -76.0545 -90.6521 -1.1374 7.7698 4.9119

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