GENERAL INFO

Title: 000013533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20
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: -354.442381325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0495 0.0690 0.0647 0.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9095 -61.2117 -61.2480 -0.0373 0.2443 0.0713

JOB |

Energies

Energy Value Units
SCF Done: -354.442402062 Eh
Zero-point correction 0.268501 Eh
Thermal correction to Energy 0.281054 Eh
Thermal correction to Enthalpy 0.281998 Eh
Thermal correction to Gibbs Free Energy 0.230840 Eh
Sum of electronic and zero-point Energies -354.173901 Eh
Sum of electronic and thermal Energies -354.161348 Eh
Sum of electronic and thermal Enthalpies -354.160404 Eh
Sum of electronic and thermal Free Energies -354.211562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0480 0.0660 -0.0685 0.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9089 -61.2198 -61.2390 0.0451 0.2414 -0.0782

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