GENERAL INFO

Title: 000066469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39422
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: -544.738888450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1568 -0.2382 -0.0846 0.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9542 -82.7782 -89.7659 -0.2003 -0.3664 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -544.738891011 Eh
Zero-point correction 0.297433 Eh
Thermal correction to Energy 0.311513 Eh
Thermal correction to Enthalpy 0.312458 Eh
Thermal correction to Gibbs Free Energy 0.258391 Eh
Sum of electronic and zero-point Energies -544.441458 Eh
Sum of electronic and thermal Energies -544.427378 Eh
Sum of electronic and thermal Enthalpies -544.426433 Eh
Sum of electronic and thermal Free Energies -544.480500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1458 0.2446 0.0850 0.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9588 -82.8104 -89.7677 0.1426 0.3603 -0.0537

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