GENERAL INFO

Title: 000153845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -734.220437245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3192 0.3624 -0.5350 1.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8071 -97.1890 -109.0242 4.7253 -22.7322 1.7107

JOB |

Energies

Energy Value Units
SCF Done: -734.220391813 Eh
Zero-point correction 0.330930 Eh
Thermal correction to Energy 0.350410 Eh
Thermal correction to Enthalpy 0.351354 Eh
Thermal correction to Gibbs Free Energy 0.281251 Eh
Sum of electronic and zero-point Energies -733.889462 Eh
Sum of electronic and thermal Energies -733.869982 Eh
Sum of electronic and thermal Enthalpies -733.869037 Eh
Sum of electronic and thermal Free Energies -733.939141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3601 -0.2388 -0.4989 1.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2830 -97.9877 -110.4791 4.9550 22.6436 -3.6133

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