GENERAL INFO

Title: 000056250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -802.010748775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8469 2.9846 -4.4717 5.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5080 -106.1203 -98.4318 3.0528 -12.6942 2.0435

JOB |

Energies

Energy Value Units
SCF Done: -802.010746574 Eh
Zero-point correction 0.273062 Eh
Thermal correction to Energy 0.290722 Eh
Thermal correction to Enthalpy 0.291666 Eh
Thermal correction to Gibbs Free Energy 0.227814 Eh
Sum of electronic and zero-point Energies -801.737684 Eh
Sum of electronic and thermal Energies -801.720025 Eh
Sum of electronic and thermal Enthalpies -801.719081 Eh
Sum of electronic and thermal Free Energies -801.782933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6877 4.3758 3.1618 5.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3566 -97.1993 -107.7073 12.0998 3.0142 -3.1214

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