GENERAL INFO

Title: 000013035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1
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: -408.529241038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.8734 -0.6871 1.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6905 -67.1432 -63.9663 -0.0002 0.0000 0.8999

JOB |

Energies

Energy Value Units
SCF Done: -408.529278313 Eh
Zero-point correction 0.264636 Eh
Thermal correction to Energy 0.276136 Eh
Thermal correction to Enthalpy 0.277080 Eh
Thermal correction to Gibbs Free Energy 0.229513 Eh
Sum of electronic and zero-point Energies -408.264642 Eh
Sum of electronic and thermal Energies -408.253142 Eh
Sum of electronic and thermal Enthalpies -408.252198 Eh
Sum of electronic and thermal Free Energies -408.299765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8132 -0.7574 1.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6907 -66.9575 -64.1230 0.0000 0.0000 1.1373

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