GENERAL INFO

Title: 000038507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 2
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: -782.275864145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9145 -3.7234 -1.8236 5.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8344 -106.7898 -106.3767 -15.0444 -10.1145 -3.6456

JOB |

Energies

Energy Value Units
SCF Done: -782.275846077 Eh
Zero-point correction 0.299620 Eh
Thermal correction to Energy 0.317503 Eh
Thermal correction to Enthalpy 0.318447 Eh
Thermal correction to Gibbs Free Energy 0.251085 Eh
Sum of electronic and zero-point Energies -781.976226 Eh
Sum of electronic and thermal Energies -781.958343 Eh
Sum of electronic and thermal Enthalpies -781.957399 Eh
Sum of electronic and thermal Free Energies -782.024761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9845 4.0355 0.5887 5.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1198 -107.8833 -104.0672 18.1367 4.9829 -2.0544

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