GENERAL INFO

Title: 000078641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52947
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: -817.817504339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0918 -7.9915 0.7165 8.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6978 -109.6031 -107.6903 12.7031 2.0439 2.8910

JOB |

Energies

Energy Value Units
SCF Done: -817.817504632 Eh
Zero-point correction 0.249429 Eh
Thermal correction to Energy 0.264893 Eh
Thermal correction to Enthalpy 0.265837 Eh
Thermal correction to Gibbs Free Energy 0.206830 Eh
Sum of electronic and zero-point Energies -817.568076 Eh
Sum of electronic and thermal Energies -817.552611 Eh
Sum of electronic and thermal Enthalpies -817.551667 Eh
Sum of electronic and thermal Free Energies -817.610675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0814 7.9920 -0.7127 8.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6749 -110.0237 -107.6895 -12.3534 -2.1058 3.0116

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