GENERAL INFO

Title: 000022650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -894.113334251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8938 1.4792 0.2791 9.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8152 -109.0852 -121.8308 -11.3217 -0.0283 0.9373

JOB |

Energies

Energy Value Units
SCF Done: -894.113327197 Eh
Zero-point correction 0.272154 Eh
Thermal correction to Energy 0.290631 Eh
Thermal correction to Enthalpy 0.291575 Eh
Thermal correction to Gibbs Free Energy 0.223515 Eh
Sum of electronic and zero-point Energies -893.841173 Eh
Sum of electronic and thermal Energies -893.822696 Eh
Sum of electronic and thermal Enthalpies -893.821752 Eh
Sum of electronic and thermal Free Energies -893.889812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8731 1.6246 0.0162 9.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7398 -109.3589 -121.9141 -10.9199 0.0734 -0.0047

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