GENERAL INFO

Title: 000184661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 2
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: -854.917538515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7454 0.7020 -0.2392 1.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5234 -92.4931 -112.2604 1.2993 -0.2679 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -854.917529437 Eh
Zero-point correction 0.246384 Eh
Thermal correction to Energy 0.262693 Eh
Thermal correction to Enthalpy 0.263637 Eh
Thermal correction to Gibbs Free Energy 0.201234 Eh
Sum of electronic and zero-point Energies -854.671146 Eh
Sum of electronic and thermal Energies -854.654837 Eh
Sum of electronic and thermal Enthalpies -854.653892 Eh
Sum of electronic and thermal Free Energies -854.716296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7263 0.7461 -0.2451 1.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6724 -92.4213 -112.2601 -0.3346 0.2272 0.2789

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