GENERAL INFO

Title: 000272627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O
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: -802.961544009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1252 1.0178 -2.9034 4.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8006 -113.6577 -104.3213 -2.1298 -2.9977 0.0741

JOB |

Energies

Energy Value Units
SCF Done: -802.961546651 Eh
Zero-point correction 0.282442 Eh
Thermal correction to Energy 0.299388 Eh
Thermal correction to Enthalpy 0.300332 Eh
Thermal correction to Gibbs Free Energy 0.236792 Eh
Sum of electronic and zero-point Energies -802.679104 Eh
Sum of electronic and thermal Energies -802.662159 Eh
Sum of electronic and thermal Enthalpies -802.661215 Eh
Sum of electronic and thermal Free Energies -802.724755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2281 0.9126 2.8252 4.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6009 -113.2302 -104.4273 3.7049 -2.6502 0.1641

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