GENERAL INFO

Title: 000092852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59726
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: -724.716125019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4958 -1.8867 1.7033 2.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5303 -83.1755 -94.7275 -3.3935 0.8416 -1.0241

JOB |

Energies

Energy Value Units
SCF Done: -724.716146520 Eh
Zero-point correction 0.240722 Eh
Thermal correction to Energy 0.256114 Eh
Thermal correction to Enthalpy 0.257058 Eh
Thermal correction to Gibbs Free Energy 0.196881 Eh
Sum of electronic and zero-point Energies -724.475425 Eh
Sum of electronic and thermal Energies -724.460033 Eh
Sum of electronic and thermal Enthalpies -724.459089 Eh
Sum of electronic and thermal Free Energies -724.519265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4207 1.8918 1.7181 2.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7530 -82.8042 -94.7603 -3.4629 -0.9084 1.1613

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