GENERAL INFO

Title: 000137070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71292
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: -544.596248018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2580 -86.0967 -85.7507 6.1818 -1.8732 -1.5781

JOB |

Energies

Energy Value Units
SCF Done: -544.596148180 Eh
Zero-point correction 0.298768 Eh
Thermal correction to Energy 0.313900 Eh
Thermal correction to Enthalpy 0.314844 Eh
Thermal correction to Gibbs Free Energy 0.256671 Eh
Sum of electronic and zero-point Energies -544.297380 Eh
Sum of electronic and thermal Energies -544.282248 Eh
Sum of electronic and thermal Enthalpies -544.281304 Eh
Sum of electronic and thermal Free Energies -544.339477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4721 -87.8276 -85.8078 -4.2551 -1.9858 1.2427

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