GENERAL INFO

Title: 000056615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -895.079554363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2086 -0.1119 2.8198 2.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5331 -112.4938 -121.9534 3.0890 4.8666 -6.3116

JOB |

Energies

Energy Value Units
SCF Done: -895.079548399 Eh
Zero-point correction 0.281017 Eh
Thermal correction to Energy 0.299078 Eh
Thermal correction to Enthalpy 0.300022 Eh
Thermal correction to Gibbs Free Energy 0.232759 Eh
Sum of electronic and zero-point Energies -894.798531 Eh
Sum of electronic and thermal Energies -894.780471 Eh
Sum of electronic and thermal Enthalpies -894.779527 Eh
Sum of electronic and thermal Free Energies -894.846790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4281 0.0771 -2.7967 2.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8768 -113.6901 -122.4406 -4.6125 -4.7825 -7.2297

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