GENERAL INFO

Title: 000014120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22
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: -545.925435408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.3852 0.0011 0.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8538 -84.4813 -91.2291 -0.0017 -2.8845 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -545.925440553 Eh
Zero-point correction 0.320355 Eh
Thermal correction to Energy 0.336426 Eh
Thermal correction to Enthalpy 0.337371 Eh
Thermal correction to Gibbs Free Energy 0.276375 Eh
Sum of electronic and zero-point Energies -545.605086 Eh
Sum of electronic and thermal Energies -545.589014 Eh
Sum of electronic and thermal Enthalpies -545.588070 Eh
Sum of electronic and thermal Free Energies -545.649065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3852 0.0027 0.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7802 -84.5509 -91.3027 0.0147 2.7742 -0.0324

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