GENERAL INFO

Title: 000142981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75961
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: -393.693234942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0272 -0.0106 0.0432 0.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6300 -67.7896 -67.4587 0.4894 0.4758 0.0634

JOB |

Energies

Energy Value Units
SCF Done: -393.693203082 Eh
Zero-point correction 0.296890 Eh
Thermal correction to Energy 0.310878 Eh
Thermal correction to Enthalpy 0.311822 Eh
Thermal correction to Gibbs Free Energy 0.254611 Eh
Sum of electronic and zero-point Energies -393.396314 Eh
Sum of electronic and thermal Energies -393.382325 Eh
Sum of electronic and thermal Enthalpies -393.381381 Eh
Sum of electronic and thermal Free Energies -393.438592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0278 -0.0085 -0.0432 0.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7215 -67.7085 -67.4486 -0.4936 0.4667 -0.1072

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