GENERAL INFO

Title: 000281838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20
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: -544.730254352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6560 0.0557 0.0309 0.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8003 -83.9843 -87.0165 -1.3560 2.1519 3.9768

JOB |

Energies

Energy Value Units
SCF Done: -544.730249059 Eh
Zero-point correction 0.302546 Eh
Thermal correction to Energy 0.315757 Eh
Thermal correction to Enthalpy 0.316701 Eh
Thermal correction to Gibbs Free Energy 0.260901 Eh
Sum of electronic and zero-point Energies -544.427703 Eh
Sum of electronic and thermal Energies -544.414492 Eh
Sum of electronic and thermal Enthalpies -544.413548 Eh
Sum of electronic and thermal Free Energies -544.469348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6556 -0.0623 0.0276 0.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9907 -83.9797 -87.0678 -1.3493 -2.1034 -3.9921

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