GENERAL INFO

Title: 000200483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 1
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: -919.405387951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3525 2.7426 -0.3456 4.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4070 -142.1311 -120.5509 8.4742 0.3994 4.1399

JOB |

Energies

Energy Value Units
SCF Done: -919.405345199 Eh
Zero-point correction 0.341871 Eh
Thermal correction to Energy 0.361330 Eh
Thermal correction to Enthalpy 0.362274 Eh
Thermal correction to Gibbs Free Energy 0.290694 Eh
Sum of electronic and zero-point Energies -919.063474 Eh
Sum of electronic and thermal Energies -919.044015 Eh
Sum of electronic and thermal Enthalpies -919.043071 Eh
Sum of electronic and thermal Free Energies -919.114651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9050 1.4729 1.2076 4.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8965 -131.1710 -125.5244 -11.9630 -5.1999 -8.7714

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