GENERAL INFO

Title: 000170159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -686.637612819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6067 -0.8951 -0.0124 1.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5704 -100.1019 -89.1437 -16.9579 -0.7926 3.7597

JOB |

Energies

Energy Value Units
SCF Done: -686.637596966 Eh
Zero-point correction 0.231906 Eh
Thermal correction to Energy 0.247758 Eh
Thermal correction to Enthalpy 0.248702 Eh
Thermal correction to Gibbs Free Energy 0.187520 Eh
Sum of electronic and zero-point Energies -686.405691 Eh
Sum of electronic and thermal Energies -686.389839 Eh
Sum of electronic and thermal Enthalpies -686.388895 Eh
Sum of electronic and thermal Free Energies -686.450077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6471 -0.8662 -0.0179 1.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2619 -101.6710 -89.1065 -16.2863 -1.0405 3.7250

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