GENERAL INFO

Title: 000292556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181046
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: -803.000999059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0970 3.7967 -2.5048 6.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0482 -114.7802 -111.0973 -6.9382 7.1661 6.4881

JOB |

Energies

Energy Value Units
SCF Done: -803.001015353 Eh
Zero-point correction 0.282324 Eh
Thermal correction to Energy 0.298397 Eh
Thermal correction to Enthalpy 0.299341 Eh
Thermal correction to Gibbs Free Energy 0.237885 Eh
Sum of electronic and zero-point Energies -802.718692 Eh
Sum of electronic and thermal Energies -802.702618 Eh
Sum of electronic and thermal Enthalpies -802.701674 Eh
Sum of electronic and thermal Free Energies -802.763131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1846 1.0474 -4.3437 6.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8305 -107.2424 -118.2289 4.1824 -9.5970 3.4456

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