GENERAL INFO

Title: 000086420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -781.128994479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3734 -0.2118 1.0137 2.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1838 -103.5112 -98.1467 11.7743 -1.5378 6.4081

JOB |

Energies

Energy Value Units
SCF Done: -781.128986567 Eh
Zero-point correction 0.275556 Eh
Thermal correction to Energy 0.293897 Eh
Thermal correction to Enthalpy 0.294842 Eh
Thermal correction to Gibbs Free Energy 0.224224 Eh
Sum of electronic and zero-point Energies -780.853431 Eh
Sum of electronic and thermal Energies -780.835089 Eh
Sum of electronic and thermal Enthalpies -780.834145 Eh
Sum of electronic and thermal Free Energies -780.904763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3917 -0.1150 -0.9855 2.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2567 -98.6294 -103.5807 -8.3428 6.1343 6.4196

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