GENERAL INFO

Title: 000118552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93039
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: -616.538094918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5060 4.0872 -0.2818 4.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4718 -88.3980 -86.2463 1.9111 -0.1697 0.6032

JOB |

Energies

Energy Value Units
SCF Done: -616.538080699 Eh
Zero-point correction 0.249804 Eh
Thermal correction to Energy 0.264553 Eh
Thermal correction to Enthalpy 0.265497 Eh
Thermal correction to Gibbs Free Energy 0.206207 Eh
Sum of electronic and zero-point Energies -616.288277 Eh
Sum of electronic and thermal Energies -616.273528 Eh
Sum of electronic and thermal Enthalpies -616.272584 Eh
Sum of electronic and thermal Free Energies -616.331874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4740 -4.1007 -0.0221 4.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3789 -88.3741 -86.1743 2.5725 -0.0525 0.0144

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