GENERAL INFO

Title: 000079985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50937
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: -393.695403803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0113 -0.0497 0.0844 0.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7434 -66.8423 -67.3168 -0.1870 -0.2828 -0.3691

JOB |

Energies

Energy Value Units
SCF Done: -393.695403386 Eh
Zero-point correction 0.297044 Eh
Thermal correction to Energy 0.311073 Eh
Thermal correction to Enthalpy 0.312017 Eh
Thermal correction to Gibbs Free Energy 0.255318 Eh
Sum of electronic and zero-point Energies -393.398359 Eh
Sum of electronic and thermal Energies -393.384331 Eh
Sum of electronic and thermal Enthalpies -393.383386 Eh
Sum of electronic and thermal Free Energies -393.440085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 -0.0487 0.0849 0.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7469 -66.8430 -67.3073 -0.1636 -0.2885 -0.3732

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