GENERAL INFO

Title: 000140668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22
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: -393.691985079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 0.0947 0.0106 0.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7808 -67.7723 -67.7982 -0.4531 0.2779 0.0383

JOB |

Energies

Energy Value Units
SCF Done: -393.691977419 Eh
Zero-point correction 0.296111 Eh
Thermal correction to Energy 0.310089 Eh
Thermal correction to Enthalpy 0.311034 Eh
Thermal correction to Gibbs Free Energy 0.256229 Eh
Sum of electronic and zero-point Energies -393.395867 Eh
Sum of electronic and thermal Energies -393.381888 Eh
Sum of electronic and thermal Enthalpies -393.380944 Eh
Sum of electronic and thermal Free Energies -393.435749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 0.0956 -0.0098 0.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8114 -67.7441 -67.7956 0.4514 0.2821 -0.0271

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