GENERAL INFO

Title: 000231049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.265132070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3716 -1.2285 1.7203 2.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5009 -101.4094 -107.2965 -1.0327 -5.2405 5.2573

JOB |

Energies

Energy Value Units
SCF Done: -734.265197698 Eh
Zero-point correction 0.336714 Eh
Thermal correction to Energy 0.353635 Eh
Thermal correction to Enthalpy 0.354579 Eh
Thermal correction to Gibbs Free Energy 0.292252 Eh
Sum of electronic and zero-point Energies -733.928484 Eh
Sum of electronic and thermal Energies -733.911563 Eh
Sum of electronic and thermal Enthalpies -733.910619 Eh
Sum of electronic and thermal Free Energies -733.972946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4847 1.4519 1.5049 2.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1860 -103.1123 -105.7446 0.4122 5.6636 -5.2501

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