GENERAL INFO

Title: 000127564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -932.433219937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7406 1.8762 -0.4196 9.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8142 -122.6507 -118.9530 -3.1965 0.5972 1.0906

JOB |

Energies

Energy Value Units
SCF Done: -932.433214302 Eh
Zero-point correction 0.294602 Eh
Thermal correction to Energy 0.313504 Eh
Thermal correction to Enthalpy 0.314448 Eh
Thermal correction to Gibbs Free Energy 0.246761 Eh
Sum of electronic and zero-point Energies -932.138612 Eh
Sum of electronic and thermal Energies -932.119710 Eh
Sum of electronic and thermal Enthalpies -932.118766 Eh
Sum of electronic and thermal Free Energies -932.186453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7291 -1.9193 -0.4757 9.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4630 -123.2308 -118.8247 4.2621 0.8905 -0.1906

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