GENERAL INFO

Title: 000062321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -697.370486633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6605 1.0143 0.2485 1.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5763 -98.3921 -96.0566 8.5071 1.1981 -0.5977

JOB |

Energies

Energy Value Units
SCF Done: -697.370493049 Eh
Zero-point correction 0.346092 Eh
Thermal correction to Energy 0.366628 Eh
Thermal correction to Enthalpy 0.367572 Eh
Thermal correction to Gibbs Free Energy 0.294530 Eh
Sum of electronic and zero-point Energies -697.024401 Eh
Sum of electronic and thermal Energies -697.003865 Eh
Sum of electronic and thermal Enthalpies -697.002921 Eh
Sum of electronic and thermal Free Energies -697.075963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6381 -1.0372 0.2971 1.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0752 -98.6490 -96.1195 8.4004 -1.4816 0.7583

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