GENERAL INFO

Title: 000180717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1 O 5
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: -1280.13096746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7929 1.9225 -1.7705 2.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8620 -168.9286 -163.8276 1.8054 1.8813 5.4759

JOB |

Energies

Energy Value Units
SCF Done: -1280.13098954 Eh
Zero-point correction 0.383218 Eh
Thermal correction to Energy 0.408450 Eh
Thermal correction to Enthalpy 0.409394 Eh
Thermal correction to Gibbs Free Energy 0.328605 Eh
Sum of electronic and zero-point Energies -1279.747771 Eh
Sum of electronic and thermal Energies -1279.722539 Eh
Sum of electronic and thermal Enthalpies -1279.721595 Eh
Sum of electronic and thermal Free Energies -1279.802384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8054 -1.8577 1.8329 2.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8764 -168.4204 -164.2242 -1.3150 -1.7609 5.4972

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