GENERAL INFO

Title: 000019751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15330
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: -313.999700443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0400 -0.0004 -0.0046 0.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3329 -53.3271 -51.4803 -0.0008 0.1053 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -313.999701052 Eh
Zero-point correction 0.220984 Eh
Thermal correction to Energy 0.229514 Eh
Thermal correction to Enthalpy 0.230458 Eh
Thermal correction to Gibbs Free Energy 0.188116 Eh
Sum of electronic and zero-point Energies -313.778717 Eh
Sum of electronic and thermal Energies -313.770187 Eh
Sum of electronic and thermal Enthalpies -313.769243 Eh
Sum of electronic and thermal Free Energies -313.811585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0400 0.0005 -0.0044 0.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3306 -53.3270 -51.4793 -0.0006 -0.0961 0.0009

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