GENERAL INFO

Title: 000137620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70863
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: -312.779914055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7035 0.1295 0.2533 0.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6014 -49.1881 -51.2834 0.0878 0.7807 -0.4062

JOB |

Energies

Energy Value Units
SCF Done: -312.779905588 Eh
Zero-point correction 0.199694 Eh
Thermal correction to Energy 0.207750 Eh
Thermal correction to Enthalpy 0.208694 Eh
Thermal correction to Gibbs Free Energy 0.167401 Eh
Sum of electronic and zero-point Energies -312.580212 Eh
Sum of electronic and thermal Energies -312.572155 Eh
Sum of electronic and thermal Enthalpies -312.571211 Eh
Sum of electronic and thermal Free Energies -312.612505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7069 0.1311 0.2426 0.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6396 -49.1882 -51.3064 0.0676 0.7920 -0.4057

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