GENERAL INFO

Title: 000085973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53907
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: -734.262035282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4895 1.0315 -1.2079 1.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0033 -99.0798 -107.3873 -1.7006 3.0472 3.8664

JOB |

Energies

Energy Value Units
SCF Done: -734.262024941 Eh
Zero-point correction 0.338097 Eh
Thermal correction to Energy 0.354152 Eh
Thermal correction to Enthalpy 0.355096 Eh
Thermal correction to Gibbs Free Energy 0.295455 Eh
Sum of electronic and zero-point Energies -733.923928 Eh
Sum of electronic and thermal Energies -733.907873 Eh
Sum of electronic and thermal Enthalpies -733.906929 Eh
Sum of electronic and thermal Free Energies -733.966570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4414 -0.8722 1.3449 1.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8397 -98.3475 -108.3874 1.4430 -3.1133 2.7704

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