GENERAL INFO

Title: 000290470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O2
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: -894.219734447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9420 2.7743 -0.5674 4.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0527 -107.0102 -123.9471 -5.7273 4.0220 -2.9150

JOB |

Energies

Energy Value Units
SCF Done: -894.219691819 Eh
Zero-point correction 0.275055 Eh
Thermal correction to Energy 0.293303 Eh
Thermal correction to Enthalpy 0.294247 Eh
Thermal correction to Gibbs Free Energy 0.225154 Eh
Sum of electronic and zero-point Energies -893.944637 Eh
Sum of electronic and thermal Energies -893.926389 Eh
Sum of electronic and thermal Enthalpies -893.925445 Eh
Sum of electronic and thermal Free Energies -893.994538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0075 2.7334 0.1702 4.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7986 -107.0063 -124.5572 5.6413 1.2491 0.8114

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