GENERAL INFO

Title: 000026057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17222
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: -393.688959838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 0.0148 -0.0178 0.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9027 -67.9911 -67.7702 0.3953 0.0666 -0.1092

JOB |

Energies

Energy Value Units
SCF Done: -393.688904555 Eh
Zero-point correction 0.296062 Eh
Thermal correction to Energy 0.309585 Eh
Thermal correction to Enthalpy 0.310529 Eh
Thermal correction to Gibbs Free Energy 0.258331 Eh
Sum of electronic and zero-point Energies -393.392843 Eh
Sum of electronic and thermal Energies -393.379319 Eh
Sum of electronic and thermal Enthalpies -393.378375 Eh
Sum of electronic and thermal Free Energies -393.430574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -0.0134 0.0190 0.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9203 -67.9914 -67.7538 -0.4021 -0.0327 -0.0834

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