GENERAL INFO

Title: 000215812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -802.001107648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0186 -0.3163 1.0833 2.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8593 -91.1413 -103.2353 1.8601 5.4305 -3.5342

JOB |

Energies

Energy Value Units
SCF Done: -802.001008951 Eh
Zero-point correction 0.273075 Eh
Thermal correction to Energy 0.290453 Eh
Thermal correction to Enthalpy 0.291397 Eh
Thermal correction to Gibbs Free Energy 0.226640 Eh
Sum of electronic and zero-point Energies -801.727934 Eh
Sum of electronic and thermal Energies -801.710556 Eh
Sum of electronic and thermal Enthalpies -801.709612 Eh
Sum of electronic and thermal Free Energies -801.774369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0268 -0.0227 1.1138 2.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8291 -92.2863 -103.0828 4.5517 4.9464 -4.7910

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