GENERAL INFO

Title: 000138386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72165
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: -312.740989389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1094 0.0487 -0.0007 0.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7788 -51.4005 -51.2889 -1.1180 -0.0032 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -312.740989193 Eh
Zero-point correction 0.194136 Eh
Thermal correction to Energy 0.205027 Eh
Thermal correction to Enthalpy 0.205971 Eh
Thermal correction to Gibbs Free Energy 0.158004 Eh
Sum of electronic and zero-point Energies -312.546853 Eh
Sum of electronic and thermal Energies -312.535962 Eh
Sum of electronic and thermal Enthalpies -312.535018 Eh
Sum of electronic and thermal Free Energies -312.582986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1100 0.0472 0.0008 0.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8048 -51.3709 -51.2889 1.2135 0.0005 -0.0019

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