GENERAL INFO

Title: 000097897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62377
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: -697.415703389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8923 1.5272 0.6023 1.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1631 -103.7283 -98.1832 -5.8186 -1.9335 -2.0260

JOB |

Energies

Energy Value Units
SCF Done: -697.415513456 Eh
Zero-point correction 0.351844 Eh
Thermal correction to Energy 0.369625 Eh
Thermal correction to Enthalpy 0.370569 Eh
Thermal correction to Gibbs Free Energy 0.305593 Eh
Sum of electronic and zero-point Energies -697.063669 Eh
Sum of electronic and thermal Energies -697.045889 Eh
Sum of electronic and thermal Enthalpies -697.044945 Eh
Sum of electronic and thermal Free Energies -697.109921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8818 -1.6405 0.1548 1.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0256 -104.3410 -97.6987 5.9725 -0.6465 1.1263

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