GENERAL INFO

Title: 000262695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168250
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: -801.997285306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8993 5.4923 1.3775 6.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8754 -115.1685 -103.7294 14.7133 0.0581 -1.0871

JOB |

Energies

Energy Value Units
SCF Done: -801.997287265 Eh
Zero-point correction 0.276651 Eh
Thermal correction to Energy 0.292045 Eh
Thermal correction to Enthalpy 0.292989 Eh
Thermal correction to Gibbs Free Energy 0.232747 Eh
Sum of electronic and zero-point Energies -801.720636 Eh
Sum of electronic and thermal Energies -801.705242 Eh
Sum of electronic and thermal Enthalpies -801.704298 Eh
Sum of electronic and thermal Free Energies -801.764540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8710 5.5617 -1.1600 6.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8775 -115.1727 -103.5973 -15.3670 -0.5675 0.6346

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