GENERAL INFO

Title: 000155498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96013
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: -734.229064659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7990 -0.6912 -0.5264 2.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0489 -108.8249 -97.8330 14.9311 0.8234 -1.7397

JOB |

Energies

Energy Value Units
SCF Done: -734.229268426 Eh
Zero-point correction 0.335338 Eh
Thermal correction to Energy 0.352734 Eh
Thermal correction to Enthalpy 0.353678 Eh
Thermal correction to Gibbs Free Energy 0.291776 Eh
Sum of electronic and zero-point Energies -733.893930 Eh
Sum of electronic and thermal Energies -733.876535 Eh
Sum of electronic and thermal Enthalpies -733.875590 Eh
Sum of electronic and thermal Free Energies -733.937492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8022 -0.8187 0.2602 2.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8434 -109.4855 -97.8104 -15.1238 -3.4091 -1.3728

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