GENERAL INFO

Title: 000207697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123398
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: -724.627830171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7033 -3.6688 -1.5958 4.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1717 -92.8513 -92.0387 7.7202 -7.9510 -2.7471

JOB |

Energies

Energy Value Units
SCF Done: -724.627794083 Eh
Zero-point correction 0.236935 Eh
Thermal correction to Energy 0.252828 Eh
Thermal correction to Enthalpy 0.253773 Eh
Thermal correction to Gibbs Free Energy 0.192375 Eh
Sum of electronic and zero-point Energies -724.390859 Eh
Sum of electronic and thermal Energies -724.374966 Eh
Sum of electronic and thermal Enthalpies -724.374021 Eh
Sum of electronic and thermal Free Energies -724.435419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4487 3.1428 -0.7919 4.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4112 -90.3749 -94.6154 -8.6259 1.2606 -0.7457

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