GENERAL INFO

Title: 000279273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O
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: -618.656040704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1236 0.4014 -1.6955 1.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6824 -81.7169 -92.2468 -1.9935 5.7594 -1.8901

JOB |

Energies

Energy Value Units
SCF Done: -618.656001209 Eh
Zero-point correction 0.284562 Eh
Thermal correction to Energy 0.297662 Eh
Thermal correction to Enthalpy 0.298606 Eh
Thermal correction to Gibbs Free Energy 0.244361 Eh
Sum of electronic and zero-point Energies -618.371440 Eh
Sum of electronic and thermal Energies -618.358340 Eh
Sum of electronic and thermal Enthalpies -618.357395 Eh
Sum of electronic and thermal Free Energies -618.411640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1458 0.3864 -1.6971 1.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5268 -81.8758 -92.2725 -2.0812 5.5869 -1.7454

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