GENERAL INFO

Title: 000148834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -894.111764957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4097 0.0200 -1.9667 7.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4025 -121.7764 -108.4544 0.1491 12.5273 -1.0902

JOB |

Energies

Energy Value Units
SCF Done: -894.111767141 Eh
Zero-point correction 0.271830 Eh
Thermal correction to Energy 0.290707 Eh
Thermal correction to Enthalpy 0.291651 Eh
Thermal correction to Gibbs Free Energy 0.222680 Eh
Sum of electronic and zero-point Energies -893.839937 Eh
Sum of electronic and thermal Energies -893.821060 Eh
Sum of electronic and thermal Enthalpies -893.820116 Eh
Sum of electronic and thermal Free Energies -893.889087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4232 -1.9159 0.0187 7.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0711 -107.9793 -121.8290 12.3389 -0.0222 0.0272

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