GENERAL INFO

Title: 000177728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -762.754998535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3247 -0.6950 0.9864 1.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1178 -83.7913 -105.3275 -15.7954 -3.5752 -1.7878

JOB |

Energies

Energy Value Units
SCF Done: -762.754964159 Eh
Zero-point correction 0.248229 Eh
Thermal correction to Energy 0.263233 Eh
Thermal correction to Enthalpy 0.264177 Eh
Thermal correction to Gibbs Free Energy 0.205019 Eh
Sum of electronic and zero-point Energies -762.506735 Eh
Sum of electronic and thermal Energies -762.491731 Eh
Sum of electronic and thermal Enthalpies -762.490787 Eh
Sum of electronic and thermal Free Energies -762.549945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3575 0.7032 -0.9692 1.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5805 -85.1150 -105.3718 16.1802 3.7508 -1.4726

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