GENERAL INFO

Title: 000296143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O5
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: -1297.43526824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8388 2.9601 2.5489 7.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2256 -154.9675 -165.4776 -4.9566 2.8388 -6.9061

JOB |

Energies

Energy Value Units
SCF Done: -1297.43514297 Eh
Zero-point correction 0.393730 Eh
Thermal correction to Energy 0.419494 Eh
Thermal correction to Enthalpy 0.420438 Eh
Thermal correction to Gibbs Free Energy 0.336182 Eh
Sum of electronic and zero-point Energies -1297.041413 Eh
Sum of electronic and thermal Energies -1297.015649 Eh
Sum of electronic and thermal Enthalpies -1297.014705 Eh
Sum of electronic and thermal Free Energies -1297.098961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4934 2.5168 -3.6767 7.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3866 -157.7954 -159.6595 2.2434 4.4127 10.2890

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