GENERAL INFO

Title: 000008814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8472
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: -621.053853662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7709 0.0278 1.5375 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4280 -94.7596 -87.5251 3.5852 7.0193 4.2519

JOB |

Energies

Energy Value Units
SCF Done: -621.053764182 Eh
Zero-point correction 0.323207 Eh
Thermal correction to Energy 0.339831 Eh
Thermal correction to Enthalpy 0.340775 Eh
Thermal correction to Gibbs Free Energy 0.280588 Eh
Sum of electronic and zero-point Energies -620.730558 Eh
Sum of electronic and thermal Energies -620.713933 Eh
Sum of electronic and thermal Enthalpies -620.712989 Eh
Sum of electronic and thermal Free Energies -620.773177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6589 -0.2054 1.5760 1.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5613 -93.7082 -89.6967 4.7479 -7.1538 -4.5932

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