GENERAL INFO

Title: 000160702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101947
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: -734.256995298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2896 -0.8493 -1.6736 2.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3355 -102.0844 -105.1501 -1.9513 -2.7202 -1.7408

JOB |

Energies

Energy Value Units
SCF Done: -734.257064692 Eh
Zero-point correction 0.335543 Eh
Thermal correction to Energy 0.353510 Eh
Thermal correction to Enthalpy 0.354454 Eh
Thermal correction to Gibbs Free Energy 0.288450 Eh
Sum of electronic and zero-point Energies -733.921521 Eh
Sum of electronic and thermal Energies -733.903555 Eh
Sum of electronic and thermal Enthalpies -733.902611 Eh
Sum of electronic and thermal Free Energies -733.968615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2778 0.9284 -1.6407 2.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3300 -102.2736 -105.0897 -2.1074 2.6098 1.9370

Report data Creative Commons License
This HTML file Creative Commons License