GENERAL INFO

Title: 000208319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -857.292244516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4243 1.7195 -0.1758 3.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2322 -113.9051 -107.0351 10.3167 -2.3935 4.9912

JOB |

Energies

Energy Value Units
SCF Done: -857.292240782 Eh
Zero-point correction 0.288555 Eh
Thermal correction to Energy 0.307223 Eh
Thermal correction to Enthalpy 0.308168 Eh
Thermal correction to Gibbs Free Energy 0.241352 Eh
Sum of electronic and zero-point Energies -857.003686 Eh
Sum of electronic and thermal Energies -856.985017 Eh
Sum of electronic and thermal Enthalpies -856.984073 Eh
Sum of electronic and thermal Free Energies -857.050889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4435 1.6884 -0.0633 3.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1906 -114.6094 -106.5882 9.8859 -1.6960 4.7463

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