GENERAL INFO

Title: 000029039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22663
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: -734.286599093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2772 0.0027 1.2416 1.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8208 -93.6999 -110.7056 0.0154 7.3441 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -734.286600493 Eh
Zero-point correction 0.332017 Eh
Thermal correction to Energy 0.349242 Eh
Thermal correction to Enthalpy 0.350186 Eh
Thermal correction to Gibbs Free Energy 0.288840 Eh
Sum of electronic and zero-point Energies -733.954584 Eh
Sum of electronic and thermal Energies -733.937359 Eh
Sum of electronic and thermal Enthalpies -733.936415 Eh
Sum of electronic and thermal Free Energies -733.997760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2655 0.0025 1.2536 1.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8063 -93.6999 -110.8739 0.0145 7.3168 -0.0078

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