GENERAL INFO

Title: 000142552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76301
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: -313.966583971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0238 -0.1316 0.1305 0.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2113 -52.5673 -52.0372 -0.1295 0.2747 0.7913

JOB |

Energies

Energy Value Units
SCF Done: -313.966620951 Eh
Zero-point correction 0.218216 Eh
Thermal correction to Energy 0.228521 Eh
Thermal correction to Enthalpy 0.229465 Eh
Thermal correction to Gibbs Free Energy 0.183237 Eh
Sum of electronic and zero-point Energies -313.748405 Eh
Sum of electronic and thermal Energies -313.738100 Eh
Sum of electronic and thermal Enthalpies -313.737156 Eh
Sum of electronic and thermal Free Energies -313.783384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0207 -0.1545 0.1030 0.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1935 -52.8560 -51.7736 -0.1602 0.3125 0.6351

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