GENERAL INFO

Title: 000031876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20
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: -544.745701996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3277 -0.2842 -0.0333 0.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4926 -81.1466 -89.0500 -0.4134 0.9001 0.1013

JOB |

Energies

Energy Value Units
SCF Done: -544.745704046 Eh
Zero-point correction 0.298913 Eh
Thermal correction to Energy 0.312544 Eh
Thermal correction to Enthalpy 0.313488 Eh
Thermal correction to Gibbs Free Energy 0.260128 Eh
Sum of electronic and zero-point Energies -544.446791 Eh
Sum of electronic and thermal Energies -544.433160 Eh
Sum of electronic and thermal Enthalpies -544.432216 Eh
Sum of electronic and thermal Free Energies -544.485576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3271 0.2845 0.0363 0.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5279 -81.1500 -89.0692 0.3838 -0.8370 0.0866

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