GENERAL INFO

Title: 000206227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O7
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: -1503.05177523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5730 -1.2211 -1.4792 2.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0191 -172.6614 -195.0380 -7.3499 10.6297 -4.0590

JOB |

Energies

Energy Value Units
SCF Done: -1503.05176247 Eh
Zero-point correction 0.416176 Eh
Thermal correction to Energy 0.446113 Eh
Thermal correction to Enthalpy 0.447057 Eh
Thermal correction to Gibbs Free Energy 0.353560 Eh
Sum of electronic and zero-point Energies -1502.635586 Eh
Sum of electronic and thermal Energies -1502.605650 Eh
Sum of electronic and thermal Enthalpies -1502.604706 Eh
Sum of electronic and thermal Free Energies -1502.698202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3236 -1.4106 -1.3817 2.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0576 -174.9781 -193.5519 -2.8608 12.9010 -3.9611

Report data Creative Commons License
This HTML file Creative Commons License