GENERAL INFO

Title: 000123232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91480
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: -312.751672157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3996 0.2019 -0.0558 0.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7964 -52.6455 -47.9527 -0.3518 -0.7729 -0.4723

JOB |

Energies

Energy Value Units
SCF Done: -312.751671833 Eh
Zero-point correction 0.194601 Eh
Thermal correction to Energy 0.205010 Eh
Thermal correction to Enthalpy 0.205955 Eh
Thermal correction to Gibbs Free Energy 0.157725 Eh
Sum of electronic and zero-point Energies -312.557071 Eh
Sum of electronic and thermal Energies -312.546661 Eh
Sum of electronic and thermal Enthalpies -312.545717 Eh
Sum of electronic and thermal Free Energies -312.593947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4005 -0.2020 0.0479 0.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8923 -52.6116 -47.9612 0.3308 0.7497 -0.5714

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