GENERAL INFO

Title: 000265734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O
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: -817.821789149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7241 7.2994 -3.0897 7.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4938 -133.6007 -100.8597 3.2542 -2.2531 9.0102

JOB |

Energies

Energy Value Units
SCF Done: -817.821726135 Eh
Zero-point correction 0.248986 Eh
Thermal correction to Energy 0.264523 Eh
Thermal correction to Enthalpy 0.265468 Eh
Thermal correction to Gibbs Free Energy 0.205538 Eh
Sum of electronic and zero-point Energies -817.572740 Eh
Sum of electronic and thermal Energies -817.557203 Eh
Sum of electronic and thermal Enthalpies -817.556258 Eh
Sum of electronic and thermal Free Energies -817.616188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9153 -7.5260 2.4223 7.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6958 -134.8029 -99.3425 -3.9846 2.0685 5.7959

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