GENERAL INFO

Title: 000208745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -638.059437057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 -1.0940 -0.0372 1.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4070 -94.8153 -94.5246 -3.1910 -1.1398 -4.3277

JOB |

Energies

Energy Value Units
SCF Done: -638.059440581 Eh
Zero-point correction 0.324968 Eh
Thermal correction to Energy 0.339806 Eh
Thermal correction to Enthalpy 0.340750 Eh
Thermal correction to Gibbs Free Energy 0.283721 Eh
Sum of electronic and zero-point Energies -637.734473 Eh
Sum of electronic and thermal Energies -637.719635 Eh
Sum of electronic and thermal Enthalpies -637.718691 Eh
Sum of electronic and thermal Free Energies -637.775720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 -1.0872 0.0649 1.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6631 -94.2240 -94.7987 2.7337 -1.5503 4.2989

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