GENERAL INFO

Title: 000258774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N
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: -407.307954634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3306 0.8288 0.6566 1.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8720 -63.8766 -63.3855 -0.1681 1.7505 -1.3812

JOB |

Energies

Energy Value Units
SCF Done: -407.307908726 Eh
Zero-point correction 0.242387 Eh
Thermal correction to Energy 0.253649 Eh
Thermal correction to Enthalpy 0.254593 Eh
Thermal correction to Gibbs Free Energy 0.205258 Eh
Sum of electronic and zero-point Energies -407.065522 Eh
Sum of electronic and thermal Energies -407.054260 Eh
Sum of electronic and thermal Enthalpies -407.053315 Eh
Sum of electronic and thermal Free Energies -407.102651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2455 1.0797 -0.0324 1.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6165 -65.0348 -62.3082 0.6466 1.4232 -0.1088

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