GENERAL INFO

Title: 000102693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.064148236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2660 -0.2591 -1.5979 1.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1042 -91.5228 -88.4003 4.5011 -7.2430 -4.7978

JOB |

Energies

Energy Value Units
SCF Done: -621.064148137 Eh
Zero-point correction 0.324385 Eh
Thermal correction to Energy 0.341445 Eh
Thermal correction to Enthalpy 0.342389 Eh
Thermal correction to Gibbs Free Energy 0.277913 Eh
Sum of electronic and zero-point Energies -620.739763 Eh
Sum of electronic and thermal Energies -620.722703 Eh
Sum of electronic and thermal Enthalpies -620.721759 Eh
Sum of electronic and thermal Free Energies -620.786235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2607 0.2622 1.5982 1.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2894 -91.4135 -88.4169 -4.4015 7.4712 -4.8918

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