GENERAL INFO

Title: 000107921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84690
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: -724.739288019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1205 -1.3293 -0.8203 2.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5660 -90.9558 -98.3308 4.4636 -7.1062 3.7837

JOB |

Energies

Energy Value Units
SCF Done: -724.739289494 Eh
Zero-point correction 0.240237 Eh
Thermal correction to Energy 0.254701 Eh
Thermal correction to Enthalpy 0.255645 Eh
Thermal correction to Gibbs Free Energy 0.198358 Eh
Sum of electronic and zero-point Energies -724.499052 Eh
Sum of electronic and thermal Energies -724.484588 Eh
Sum of electronic and thermal Enthalpies -724.483644 Eh
Sum of electronic and thermal Free Energies -724.540932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1793 1.4770 0.0417 2.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9978 -89.5825 -100.0282 -0.2793 8.3028 -1.4143

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