GENERAL INFO

Title: 000041665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 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: -1313.13856404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5897 -2.7441 1.0107 6.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1339 -145.7066 -169.8515 -5.6684 -12.5672 9.8641

JOB |

Energies

Energy Value Units
SCF Done: -1313.13856309 Eh
Zero-point correction 0.363290 Eh
Thermal correction to Energy 0.389854 Eh
Thermal correction to Enthalpy 0.390798 Eh
Thermal correction to Gibbs Free Energy 0.301270 Eh
Sum of electronic and zero-point Energies -1312.775273 Eh
Sum of electronic and thermal Energies -1312.748709 Eh
Sum of electronic and thermal Enthalpies -1312.747765 Eh
Sum of electronic and thermal Free Energies -1312.837293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5605 2.3657 -1.8117 6.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7656 -141.5409 -171.9169 7.0485 12.2880 3.7542

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