GENERAL INFO

Title: 000013379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10074
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: -393.697185879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0864 -0.0185 0.0736 0.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2625 -66.7246 -67.5740 -0.1774 0.7241 0.2526

JOB |

Energies

Energy Value Units
SCF Done: -393.697244787 Eh
Zero-point correction 0.297026 Eh
Thermal correction to Energy 0.311044 Eh
Thermal correction to Enthalpy 0.311989 Eh
Thermal correction to Gibbs Free Energy 0.255470 Eh
Sum of electronic and zero-point Energies -393.400218 Eh
Sum of electronic and thermal Energies -393.386200 Eh
Sum of electronic and thermal Enthalpies -393.385256 Eh
Sum of electronic and thermal Free Energies -393.441774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0857 -0.0028 0.0767 0.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2722 -66.6584 -67.6226 -0.0193 0.7435 0.0548

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