GENERAL INFO

Title: 000279773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO7
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: -1468.56481921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5794 6.1594 0.8272 6.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9368 -159.6168 -180.6071 5.5703 -8.0352 -14.1030

JOB |

Energies

Energy Value Units
SCF Done: -1468.56481093 Eh
Zero-point correction 0.397843 Eh
Thermal correction to Energy 0.424909 Eh
Thermal correction to Enthalpy 0.425853 Eh
Thermal correction to Gibbs Free Energy 0.337300 Eh
Sum of electronic and zero-point Energies -1468.166968 Eh
Sum of electronic and thermal Energies -1468.139902 Eh
Sum of electronic and thermal Enthalpies -1468.138958 Eh
Sum of electronic and thermal Free Energies -1468.227511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5394 -4.1119 -2.7831 6.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0394 -156.5211 -186.0704 8.9783 -2.0527 -8.8405

Report data Creative Commons License
This HTML file Creative Commons License