GENERAL INFO

Title: 000207705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -724.607543132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1197 -2.4893 -3.4967 4.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3948 -85.9892 -98.2883 -4.4078 -4.0183 -5.0074

JOB |

Energies

Energy Value Units
SCF Done: -724.607487640 Eh
Zero-point correction 0.235946 Eh
Thermal correction to Energy 0.253057 Eh
Thermal correction to Enthalpy 0.254001 Eh
Thermal correction to Gibbs Free Energy 0.190720 Eh
Sum of electronic and zero-point Energies -724.371542 Eh
Sum of electronic and thermal Energies -724.354431 Eh
Sum of electronic and thermal Enthalpies -724.353487 Eh
Sum of electronic and thermal Free Energies -724.416767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2718 0.0019 2.7804 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6273 -71.6917 -96.1015 -5.3876 7.6296 3.5019

Report data Creative Commons License
This HTML file Creative Commons License