GENERAL INFO

Title: 000262624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2
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: -693.333316823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0501 1.5864 0.8041 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6385 -94.3438 -106.3672 -4.5270 2.0445 -2.4169

JOB |

Energies

Energy Value Units
SCF Done: -693.333229863 Eh
Zero-point correction 0.341846 Eh
Thermal correction to Energy 0.356524 Eh
Thermal correction to Enthalpy 0.357468 Eh
Thermal correction to Gibbs Free Energy 0.299086 Eh
Sum of electronic and zero-point Energies -692.991384 Eh
Sum of electronic and thermal Energies -692.976706 Eh
Sum of electronic and thermal Enthalpies -692.975762 Eh
Sum of electronic and thermal Free Energies -693.034144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0311 -1.5458 0.9230 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2056 -94.2074 -106.6925 -5.0460 -1.5214 1.4725

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