GENERAL INFO

Title: 16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337412
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C18H18N2O2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -954.756851453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1013 -5.3681 -1.7916 5.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8601 -141.8867 -118.2399 -7.4915 -11.1384 -11.4711

JOB |

Energies

Energy Value Units
SCF Done: -954.756851453 Eh
Zero-point correction 0.328027 Eh
Thermal correction to Energy 0.347044 Eh
Thermal correction to Enthalpy 0.347988 Eh
Thermal correction to Gibbs Free Energy 0.279166 Eh
Sum of electronic and zero-point Energies -954.428825 Eh
Sum of electronic and thermal Energies -954.409807 Eh
Sum of electronic and thermal Enthalpies -954.408863 Eh
Sum of electronic and thermal Free Energies -954.477686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1013 -5.3681 -1.7916 5.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8601 -141.8866 -118.2399 -7.4915 -11.1384 -11.4711

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