GENERAL INFO

Title: 000143399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77970
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: -312.742853915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0892 -0.1228 0.0060 0.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1076 -50.8848 -51.8399 -2.2196 0.1041 -0.0342

JOB |

Energies

Energy Value Units
SCF Done: -312.742849202 Eh
Zero-point correction 0.193329 Eh
Thermal correction to Energy 0.203454 Eh
Thermal correction to Enthalpy 0.204398 Eh
Thermal correction to Gibbs Free Energy 0.158698 Eh
Sum of electronic and zero-point Energies -312.549520 Eh
Sum of electronic and thermal Energies -312.539396 Eh
Sum of electronic and thermal Enthalpies -312.538451 Eh
Sum of electronic and thermal Free Energies -312.584151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0923 0.1206 -0.0028 0.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9755 -51.0110 -51.8412 2.0698 -0.0140 0.0006

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