GENERAL INFO

Title: 000036671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.780644496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1358 0.2622 0.1583 0.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7505 -49.8965 -51.6732 0.6367 -0.8285 -0.2572

JOB |

Energies

Energy Value Units
SCF Done: -312.780632577 Eh
Zero-point correction 0.197861 Eh
Thermal correction to Energy 0.206719 Eh
Thermal correction to Enthalpy 0.207663 Eh
Thermal correction to Gibbs Free Energy 0.163993 Eh
Sum of electronic and zero-point Energies -312.582771 Eh
Sum of electronic and thermal Energies -312.573914 Eh
Sum of electronic and thermal Enthalpies -312.572969 Eh
Sum of electronic and thermal Free Energies -312.616640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1307 -0.2654 0.1572 0.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7609 -49.9416 -51.6650 0.6834 0.8208 0.2548

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