GENERAL INFO

Title: 000006360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10
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: -158.194151117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 -0.0959 0.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2250 -28.2231 -27.5920 -0.0011 0.0014 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -158.194160039 Eh
Zero-point correction 0.129197 Eh
Thermal correction to Energy 0.135047 Eh
Thermal correction to Enthalpy 0.135991 Eh
Thermal correction to Gibbs Free Energy 0.101380 Eh
Sum of electronic and zero-point Energies -158.064963 Eh
Sum of electronic and thermal Energies -158.059113 Eh
Sum of electronic and thermal Enthalpies -158.058169 Eh
Sum of electronic and thermal Free Energies -158.092780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0003 -0.0960 0.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2224 -28.2255 -27.5884 0.0002 -0.0014 -0.0011

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