GENERAL INFO

Title: 000061412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44838
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: -697.356124661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8076 -1.4714 0.0214 1.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4435 -107.1429 -95.3249 -4.7720 1.3786 1.1650

JOB |

Energies

Energy Value Units
SCF Done: -697.356000181 Eh
Zero-point correction 0.346983 Eh
Thermal correction to Energy 0.366741 Eh
Thermal correction to Enthalpy 0.367685 Eh
Thermal correction to Gibbs Free Energy 0.292244 Eh
Sum of electronic and zero-point Energies -697.009017 Eh
Sum of electronic and thermal Energies -696.989260 Eh
Sum of electronic and thermal Enthalpies -696.988315 Eh
Sum of electronic and thermal Free Energies -697.063757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8089 -1.4430 -0.2837 1.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3783 -107.0842 -95.3780 -5.0183 0.3438 -1.4434

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