GENERAL INFO

Title: 000208432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 3
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: -971.679862957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7993 -3.0797 1.5057 5.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5552 -127.9541 -114.5489 0.8905 -10.7101 -0.1430

JOB |

Energies

Energy Value Units
SCF Done: -971.679867066 Eh
Zero-point correction 0.319719 Eh
Thermal correction to Energy 0.341280 Eh
Thermal correction to Enthalpy 0.342224 Eh
Thermal correction to Gibbs Free Energy 0.268296 Eh
Sum of electronic and zero-point Energies -971.360148 Eh
Sum of electronic and thermal Energies -971.338588 Eh
Sum of electronic and thermal Enthalpies -971.337643 Eh
Sum of electronic and thermal Free Energies -971.411571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7747 -3.1226 -1.4785 5.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9721 -128.3595 -114.9605 -0.8170 -10.6735 -0.0478

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