GENERAL INFO

Title: 000222602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132506
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: -802.017452991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3543 -3.5840 -1.6286 4.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6723 -98.2841 -107.4468 -6.5259 11.0288 -2.8025

JOB |

Energies

Energy Value Units
SCF Done: -802.017393873 Eh
Zero-point correction 0.273277 Eh
Thermal correction to Energy 0.290996 Eh
Thermal correction to Enthalpy 0.291940 Eh
Thermal correction to Gibbs Free Energy 0.226318 Eh
Sum of electronic and zero-point Energies -801.744117 Eh
Sum of electronic and thermal Energies -801.726398 Eh
Sum of electronic and thermal Enthalpies -801.725454 Eh
Sum of electronic and thermal Free Energies -801.791076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5176 2.9177 2.5525 4.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3519 -100.5414 -110.5416 6.8379 -7.1866 0.1469

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