GENERAL INFO

Title: 000129696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -932.183451233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3996 2.7107 2.1460 3.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8247 -117.2967 -125.6696 -9.5129 -11.5013 -1.4016

JOB |

Energies

Energy Value Units
SCF Done: -932.183417237 Eh
Zero-point correction 0.280537 Eh
Thermal correction to Energy 0.298458 Eh
Thermal correction to Enthalpy 0.299402 Eh
Thermal correction to Gibbs Free Energy 0.233886 Eh
Sum of electronic and zero-point Energies -931.902880 Eh
Sum of electronic and thermal Energies -931.884960 Eh
Sum of electronic and thermal Enthalpies -931.884015 Eh
Sum of electronic and thermal Free Energies -931.949532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5203 -2.9648 1.6760 3.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4920 -117.9025 -125.8029 -11.0704 9.6931 2.9110

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