GENERAL INFO

Title: 000021991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 4
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: -1146.07816910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6840 0.9967 0.2960 4.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3049 -122.4886 -143.5097 -5.1914 -5.7088 -6.3364

JOB |

Energies

Energy Value Units
SCF Done: -1146.07817219 Eh
Zero-point correction 0.373649 Eh
Thermal correction to Energy 0.398399 Eh
Thermal correction to Enthalpy 0.399343 Eh
Thermal correction to Gibbs Free Energy 0.317441 Eh
Sum of electronic and zero-point Energies -1145.704524 Eh
Sum of electronic and thermal Energies -1145.679773 Eh
Sum of electronic and thermal Enthalpies -1145.678829 Eh
Sum of electronic and thermal Free Energies -1145.760732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6879 0.7664 0.6748 4.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7857 -122.2521 -144.9934 5.5674 7.7118 2.7796

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