GENERAL INFO

Title: 000085925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53924
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: -393.695396308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 0.0448 -0.0908 0.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6137 -67.0121 -67.2987 -0.3227 -0.4337 -0.4413

JOB |

Energies

Energy Value Units
SCF Done: -393.695400760 Eh
Zero-point correction 0.297161 Eh
Thermal correction to Energy 0.311162 Eh
Thermal correction to Enthalpy 0.312106 Eh
Thermal correction to Gibbs Free Energy 0.255716 Eh
Sum of electronic and zero-point Energies -393.398240 Eh
Sum of electronic and thermal Energies -393.384239 Eh
Sum of electronic and thermal Enthalpies -393.383295 Eh
Sum of electronic and thermal Free Energies -393.439685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.0438 0.0912 0.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6214 -67.0162 -67.2821 0.3215 0.4257 -0.4424

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