GENERAL INFO

Title: 000142069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.763446318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8549 0.0888 0.0028 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1369 -48.4284 -54.8743 -0.1696 0.0022 0.0616

JOB |

Energies

Energy Value Units
SCF Done: -312.763440593 Eh
Zero-point correction 0.193964 Eh
Thermal correction to Energy 0.204182 Eh
Thermal correction to Enthalpy 0.205126 Eh
Thermal correction to Gibbs Free Energy 0.159399 Eh
Sum of electronic and zero-point Energies -312.569476 Eh
Sum of electronic and thermal Energies -312.559258 Eh
Sum of electronic and thermal Enthalpies -312.558314 Eh
Sum of electronic and thermal Free Energies -312.604041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8559 -0.0791 0.0011 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3256 -48.4209 -54.8749 -0.1410 0.0012 -0.0018

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