GENERAL INFO

Title: 000290852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO6
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: -1355.38269751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7772 -3.6313 2.3092 5.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7374 -163.2861 -175.1768 0.6998 2.7422 19.5535

JOB |

Energies

Energy Value Units
SCF Done: -1355.38264217 Eh
Zero-point correction 0.388446 Eh
Thermal correction to Energy 0.414741 Eh
Thermal correction to Enthalpy 0.415685 Eh
Thermal correction to Gibbs Free Energy 0.327845 Eh
Sum of electronic and zero-point Energies -1354.994196 Eh
Sum of electronic and thermal Energies -1354.967901 Eh
Sum of electronic and thermal Enthalpies -1354.966957 Eh
Sum of electronic and thermal Free Energies -1355.054797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3655 1.7288 2.0459 5.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9185 -162.7084 -169.5901 8.3273 7.6313 -19.1438

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