GENERAL INFO

Title: terpene_tar
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478929
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Paul
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -390.783108149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3668 0.3026 -0.3729 0.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1988 -64.6093 -64.3773 -0.5691 -1.3726 0.0410

JOB |

Energies

Energy Value Units
Zero-point correction 0.233838 Eh
Thermal correction to Energy 0.244633 Eh
Thermal correction to Enthalpy 0.245577 Eh
Thermal correction to Gibbs Free Energy 0.197790 Eh
Sum of electronic and zero-point Energies -390.549271 Eh
Sum of electronic and thermal Energies -390.538475 Eh
Sum of electronic and thermal Enthalpies -390.537531 Eh
Sum of electronic and thermal Free Energies -390.585318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3668 0.3026 -0.3729 0.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1988 -64.6093 -64.3773 -0.5691 -1.3726 0.0410

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