GENERAL INFO

Title: 000174490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104173
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: -697.416752972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8690 -0.5090 -1.5743 1.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2108 -97.6038 -103.6841 3.4220 5.1286 -1.7606

JOB |

Energies

Energy Value Units
SCF Done: -697.416586814 Eh
Zero-point correction 0.351996 Eh
Thermal correction to Energy 0.369570 Eh
Thermal correction to Enthalpy 0.370514 Eh
Thermal correction to Gibbs Free Energy 0.306963 Eh
Sum of electronic and zero-point Energies -697.064590 Eh
Sum of electronic and thermal Energies -697.047017 Eh
Sum of electronic and thermal Enthalpies -697.046073 Eh
Sum of electronic and thermal Free Energies -697.109624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9373 0.9389 -1.3157 1.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4388 -99.3949 -101.6883 4.6478 -4.5471 2.9082

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