GENERAL INFO

Title: 000114222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -773.511086956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0161 5.3720 -0.9289 5.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9920 -114.5326 -110.8456 -26.1278 8.4652 -2.3116

JOB |

Energies

Energy Value Units
SCF Done: -773.511098742 Eh
Zero-point correction 0.361615 Eh
Thermal correction to Energy 0.382105 Eh
Thermal correction to Enthalpy 0.383049 Eh
Thermal correction to Gibbs Free Energy 0.309309 Eh
Sum of electronic and zero-point Energies -773.149484 Eh
Sum of electronic and thermal Energies -773.128993 Eh
Sum of electronic and thermal Enthalpies -773.128049 Eh
Sum of electronic and thermal Free Energies -773.201790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0197 -5.3957 -0.7748 5.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6091 -114.2501 -111.0135 -27.9294 -7.9384 2.3546

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