GENERAL INFO

Title: 000028028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20
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: -354.439212689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.1250 0.0018 0.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3303 -61.2118 -61.2188 -0.0051 0.2619 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -354.439212116 Eh
Zero-point correction 0.268043 Eh
Thermal correction to Energy 0.280573 Eh
Thermal correction to Enthalpy 0.281518 Eh
Thermal correction to Gibbs Free Energy 0.230862 Eh
Sum of electronic and zero-point Energies -354.171169 Eh
Sum of electronic and thermal Energies -354.158639 Eh
Sum of electronic and thermal Enthalpies -354.157694 Eh
Sum of electronic and thermal Free Energies -354.208350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.1250 -0.0005 0.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3310 -61.2100 -61.2182 0.0007 0.2619 -0.0008

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