GENERAL INFO

Title: 000035367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16
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: -314.001030177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0648 -0.0093 -0.0807 0.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1855 -52.9890 -52.1918 -0.1119 0.3110 -0.3559

JOB |

Energies

Energy Value Units
SCF Done: -314.001004176 Eh
Zero-point correction 0.220269 Eh
Thermal correction to Energy 0.229658 Eh
Thermal correction to Enthalpy 0.230602 Eh
Thermal correction to Gibbs Free Energy 0.187017 Eh
Sum of electronic and zero-point Energies -313.780735 Eh
Sum of electronic and thermal Energies -313.771346 Eh
Sum of electronic and thermal Enthalpies -313.770402 Eh
Sum of electronic and thermal Free Energies -313.813987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0636 -0.0036 -0.0819 0.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2134 -52.9769 -52.1686 -0.0785 0.2558 -0.3771

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