GENERAL INFO

Title: 000022202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13826
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: -393.697330378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 -0.1085 0.0216 0.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0922 -67.5903 -66.4631 -0.0701 0.1006 -0.5140

JOB |

Energies

Energy Value Units
SCF Done: -393.697318562 Eh
Zero-point correction 0.296590 Eh
Thermal correction to Energy 0.310816 Eh
Thermal correction to Enthalpy 0.311760 Eh
Thermal correction to Gibbs Free Energy 0.254239 Eh
Sum of electronic and zero-point Energies -393.400729 Eh
Sum of electronic and thermal Energies -393.386502 Eh
Sum of electronic and thermal Enthalpies -393.385558 Eh
Sum of electronic and thermal Free Energies -393.443079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -0.1091 0.0176 0.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0938 -67.5481 -66.5004 -0.0676 0.0851 -0.5540

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