GENERAL INFO

Title: 000122205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92047
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: -724.701180331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7465 0.6599 3.0116 3.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5653 -86.2789 -91.8515 3.5709 4.0962 3.2704

JOB |

Energies

Energy Value Units
SCF Done: -724.701151129 Eh
Zero-point correction 0.241125 Eh
Thermal correction to Energy 0.256405 Eh
Thermal correction to Enthalpy 0.257350 Eh
Thermal correction to Gibbs Free Energy 0.197291 Eh
Sum of electronic and zero-point Energies -724.460027 Eh
Sum of electronic and thermal Energies -724.444746 Eh
Sum of electronic and thermal Enthalpies -724.443802 Eh
Sum of electronic and thermal Free Energies -724.503860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0765 -0.8336 2.8646 3.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7803 -85.7525 -93.0716 4.1883 -3.1713 -2.5729

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