GENERAL INFO

Title: 15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337413
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: -954.773700113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1305 -10.3155 2.2451 10.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6042 -145.6934 -127.4487 -0.1239 -4.0122 4.1119

JOB |

Energies

Energy Value Units
SCF Done: -954.773700113 Eh
Zero-point correction 0.328322 Eh
Thermal correction to Energy 0.347747 Eh
Thermal correction to Enthalpy 0.348692 Eh
Thermal correction to Gibbs Free Energy 0.277416 Eh
Sum of electronic and zero-point Energies -954.445378 Eh
Sum of electronic and thermal Energies -954.425953 Eh
Sum of electronic and thermal Enthalpies -954.425008 Eh
Sum of electronic and thermal Free Energies -954.496284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1305 -10.3155 2.2452 10.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6042 -145.6933 -127.4487 -0.1239 -4.0122 4.1119

Report data Creative Commons License
This HTML file Creative Commons License