GENERAL INFO

Title: 000020956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -817.751091749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8920 4.1139 -0.5929 5.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8727 -106.3584 -115.7800 -0.5239 2.0570 1.6286

JOB |

Energies

Energy Value Units
SCF Done: -817.751091009 Eh
Zero-point correction 0.245740 Eh
Thermal correction to Energy 0.262185 Eh
Thermal correction to Enthalpy 0.263130 Eh
Thermal correction to Gibbs Free Energy 0.198537 Eh
Sum of electronic and zero-point Energies -817.505351 Eh
Sum of electronic and thermal Energies -817.488906 Eh
Sum of electronic and thermal Enthalpies -817.487961 Eh
Sum of electronic and thermal Free Energies -817.552554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8890 -4.1127 0.6198 5.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7917 -106.3758 -115.7839 0.4867 -2.0228 1.5024

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