GENERAL INFO

Title: 000103740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 1
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: -622.206727823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4608 -2.2750 -0.1307 2.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4046 -99.4108 -92.9951 -0.6455 -1.9457 0.7253

JOB |

Energies

Energy Value Units
SCF Done: -622.206720092 Eh
Zero-point correction 0.341208 Eh
Thermal correction to Energy 0.360742 Eh
Thermal correction to Enthalpy 0.361686 Eh
Thermal correction to Gibbs Free Energy 0.292396 Eh
Sum of electronic and zero-point Energies -621.865512 Eh
Sum of electronic and thermal Energies -621.845978 Eh
Sum of electronic and thermal Enthalpies -621.845034 Eh
Sum of electronic and thermal Free Energies -621.914324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3562 2.3426 0.0220 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3216 -99.1879 -93.1423 1.3696 1.6811 0.8942

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