GENERAL INFO

Title: 000085150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54460
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: -393.698497561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 -0.0572 -0.0036 0.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6878 -67.9574 -66.7729 0.4156 0.0063 -0.0465

JOB |

Energies

Energy Value Units
SCF Done: -393.698506539 Eh
Zero-point correction 0.295992 Eh
Thermal correction to Energy 0.310026 Eh
Thermal correction to Enthalpy 0.310970 Eh
Thermal correction to Gibbs Free Energy 0.255526 Eh
Sum of electronic and zero-point Energies -393.402514 Eh
Sum of electronic and thermal Energies -393.388480 Eh
Sum of electronic and thermal Enthalpies -393.387536 Eh
Sum of electronic and thermal Free Energies -393.442980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 0.0572 -0.0014 0.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6869 -67.9587 -66.7710 0.4164 -0.0059 0.0038

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