GENERAL INFO

Title: 000034613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 3
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: -1014.49519358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9271 1.3083 -2.6244 3.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3974 -136.6619 -136.0595 -2.4269 3.8850 -1.7605

JOB |

Energies

Energy Value Units
SCF Done: -1014.49517607 Eh
Zero-point correction 0.332757 Eh
Thermal correction to Energy 0.354495 Eh
Thermal correction to Enthalpy 0.355439 Eh
Thermal correction to Gibbs Free Energy 0.279583 Eh
Sum of electronic and zero-point Energies -1014.162420 Eh
Sum of electronic and thermal Energies -1014.140681 Eh
Sum of electronic and thermal Enthalpies -1014.139737 Eh
Sum of electronic and thermal Free Energies -1014.215593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4923 -1.8627 -1.9405 3.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7607 -134.2305 -138.0845 5.5768 -0.6178 1.2288

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