GENERAL INFO

Title: 000201252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119664
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: -817.761554751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1751 1.0001 3.7293 4.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5764 -98.7348 -104.8049 -9.5988 -8.3145 6.1051

JOB |

Energies

Energy Value Units
SCF Done: -817.761562565 Eh
Zero-point correction 0.247277 Eh
Thermal correction to Energy 0.262313 Eh
Thermal correction to Enthalpy 0.263258 Eh
Thermal correction to Gibbs Free Energy 0.203703 Eh
Sum of electronic and zero-point Energies -817.514286 Eh
Sum of electronic and thermal Energies -817.499249 Eh
Sum of electronic and thermal Enthalpies -817.498305 Eh
Sum of electronic and thermal Free Energies -817.557859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4993 0.0594 -3.7469 4.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6863 -106.0843 -104.6919 -0.1026 -10.2036 0.0905

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