GENERAL INFO

Title: PN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472138
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C19H19NO
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -863.782808613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3764 -0.8443 0.6684 1.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4991 -111.7201 -121.4808 -1.7189 8.1175 0.6969

JOB |

Energies

Energy Value Units
SCF Done: -863.782808613 Eh
Zero-point correction 0.333577 Eh
Thermal correction to Energy 0.351584 Eh
Thermal correction to Enthalpy 0.352529 Eh
Thermal correction to Gibbs Free Energy 0.285379 Eh
Sum of electronic and zero-point Energies -863.449231 Eh
Sum of electronic and thermal Energies -863.431224 Eh
Sum of electronic and thermal Enthalpies -863.430280 Eh
Sum of electronic and thermal Free Energies -863.497430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3764 -0.8443 0.6684 1.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4991 -111.7201 -121.4808 -1.7189 8.1175 0.6969

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