GENERAL INFO

Title: 000161455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -407.327034291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2246 -0.3071 1.0193 1.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9100 -61.3410 -64.5903 -0.4419 3.7564 -1.6891

JOB |

Energies

Energy Value Units
SCF Done: -407.327088992 Eh
Zero-point correction 0.245809 Eh
Thermal correction to Energy 0.255588 Eh
Thermal correction to Enthalpy 0.256532 Eh
Thermal correction to Gibbs Free Energy 0.211601 Eh
Sum of electronic and zero-point Energies -407.081280 Eh
Sum of electronic and thermal Energies -407.071501 Eh
Sum of electronic and thermal Enthalpies -407.070557 Eh
Sum of electronic and thermal Free Energies -407.115488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2132 0.3641 -1.0028 1.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7946 -61.1531 -64.9408 0.6488 -3.6415 -1.4846

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