GENERAL INFO

Title: 000171283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 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: -767.305306442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5563 -2.9419 2.7794 6.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9872 -107.5244 -107.7474 -12.2699 5.0023 4.1466

JOB |

Energies

Energy Value Units
SCF Done: -767.305311210 Eh
Zero-point correction 0.326862 Eh
Thermal correction to Energy 0.341115 Eh
Thermal correction to Enthalpy 0.342059 Eh
Thermal correction to Gibbs Free Energy 0.286439 Eh
Sum of electronic and zero-point Energies -766.978449 Eh
Sum of electronic and thermal Energies -766.964196 Eh
Sum of electronic and thermal Enthalpies -766.963252 Eh
Sum of electronic and thermal Free Energies -767.018873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5520 -2.9159 2.8136 6.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1838 -107.3552 -107.8863 -12.5517 5.4720 4.2064

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