GENERAL INFO

Title: 000077653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55680
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: -393.691726475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0795 0.0527 0.0643 0.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0603 -68.0984 -67.3583 0.0812 -0.2910 0.0603

JOB |

Energies

Energy Value Units
SCF Done: -393.691747232 Eh
Zero-point correction 0.296107 Eh
Thermal correction to Energy 0.309974 Eh
Thermal correction to Enthalpy 0.310918 Eh
Thermal correction to Gibbs Free Energy 0.255872 Eh
Sum of electronic and zero-point Energies -393.395640 Eh
Sum of electronic and thermal Energies -393.381773 Eh
Sum of electronic and thermal Enthalpies -393.380829 Eh
Sum of electronic and thermal Free Energies -393.435875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0809 0.0486 0.0663 0.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0427 -68.1007 -67.3654 0.0973 -0.3001 0.0138

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