GENERAL INFO

Title: 000152448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -725.916752804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1075 -5.7978 2.1488 6.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9135 -90.8615 -90.6069 -13.5315 3.4563 3.6340

JOB |

Energies

Energy Value Units
SCF Done: -725.916740827 Eh
Zero-point correction 0.261762 Eh
Thermal correction to Energy 0.278567 Eh
Thermal correction to Enthalpy 0.279511 Eh
Thermal correction to Gibbs Free Energy 0.214283 Eh
Sum of electronic and zero-point Energies -725.654979 Eh
Sum of electronic and thermal Energies -725.638174 Eh
Sum of electronic and thermal Enthalpies -725.637230 Eh
Sum of electronic and thermal Free Energies -725.702458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6913 -5.8970 -2.4240 6.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5137 -91.4909 -91.3585 12.9622 3.3688 -3.5002

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