GENERAL INFO

Title: 000012907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -780.899401294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2115 2.2789 -0.2832 2.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3816 -90.6817 -98.3541 -8.7337 -0.0265 0.6120

JOB |

Energies

Energy Value Units
SCF Done: -780.899401315 Eh
Zero-point correction 0.264119 Eh
Thermal correction to Energy 0.280707 Eh
Thermal correction to Enthalpy 0.281651 Eh
Thermal correction to Gibbs Free Energy 0.216848 Eh
Sum of electronic and zero-point Energies -780.635283 Eh
Sum of electronic and thermal Energies -780.618694 Eh
Sum of electronic and thermal Enthalpies -780.617750 Eh
Sum of electronic and thermal Free Energies -780.682553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5369 -1.9597 0.7347 2.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1383 -93.5863 -98.3135 7.6063 -1.7432 -0.5876

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