GENERAL INFO

Title: 000015808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11178
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: -621.068301333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8491 0.7178 -0.9672 1.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8604 -89.7724 -89.6652 -1.8853 1.0953 -8.1159

JOB |

Energies

Energy Value Units
SCF Done: -621.068182161 Eh
Zero-point correction 0.323502 Eh
Thermal correction to Energy 0.339975 Eh
Thermal correction to Enthalpy 0.340919 Eh
Thermal correction to Gibbs Free Energy 0.280466 Eh
Sum of electronic and zero-point Energies -620.744680 Eh
Sum of electronic and thermal Energies -620.728208 Eh
Sum of electronic and thermal Enthalpies -620.727263 Eh
Sum of electronic and thermal Free Energies -620.787716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 -0.5015 1.0983 1.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8161 -93.1787 -86.2156 1.5872 -1.5077 -7.3664

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