GENERAL INFO

Title: Heptane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248613
Program: Gaussian 16 ES64L-G16RevA.03
Author: Mason, Alex
Formula: C7H16
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: -276.477581548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0755 0.0000 0.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2144 -49.5944 -48.1258 -0.0000 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -276.477581548 Eh
Zero-point correction 0.216491 Eh
Thermal correction to Energy 0.226299 Eh
Thermal correction to Enthalpy 0.227244 Eh
Thermal correction to Gibbs Free Energy 0.181528 Eh
Sum of electronic and zero-point Energies -276.261091 Eh
Sum of electronic and thermal Energies -276.251282 Eh
Sum of electronic and thermal Enthalpies -276.250338 Eh
Sum of electronic and thermal Free Energies -276.296054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0755 0.0000 0.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2144 -49.5944 -48.1258 -0.0000 0.0003 0.0000

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