GENERAL INFO

Title: 000193815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1205.38996341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.0542 -0.1464 2.4228 34.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
149.5410 -152.4856 -159.0768 27.3934 -47.5563 -2.2088

JOB |

Energies

Energy Value Units
SCF Done: -1205.38995150 Eh
Zero-point correction 0.389823 Eh
Thermal correction to Energy 0.415130 Eh
Thermal correction to Enthalpy 0.416074 Eh
Thermal correction to Gibbs Free Energy 0.332399 Eh
Sum of electronic and zero-point Energies -1205.000129 Eh
Sum of electronic and thermal Energies -1204.974821 Eh
Sum of electronic and thermal Enthalpies -1204.973877 Eh
Sum of electronic and thermal Free Energies -1205.057553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.2388 -1.5878 0.0569 33.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
133.7385 -152.7842 -155.1082 61.7093 -0.4609 0.4105

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