GENERAL INFO

Title: 000081277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -624.650136684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 2.8625 -0.0455 2.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7861 -102.3188 -94.2159 4.5187 -0.0769 0.1507

JOB |

Energies

Energy Value Units
SCF Done: -624.650137996 Eh
Zero-point correction 0.389533 Eh
Thermal correction to Energy 0.409957 Eh
Thermal correction to Enthalpy 0.410901 Eh
Thermal correction to Gibbs Free Energy 0.337055 Eh
Sum of electronic and zero-point Energies -624.260605 Eh
Sum of electronic and thermal Energies -624.240181 Eh
Sum of electronic and thermal Enthalpies -624.239237 Eh
Sum of electronic and thermal Free Energies -624.313083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -2.8629 0.0050 2.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7597 -102.4011 -94.2131 -4.5856 0.0121 0.0093

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