GENERAL INFO

Title: 000269877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO9
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: -1584.38579818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6614 -0.2069 0.4131 0.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9078 -179.9308 -173.5390 -3.8604 9.8796 6.1181

JOB |

Energies

Energy Value Units
SCF Done: -1584.38573721 Eh
Zero-point correction 0.463016 Eh
Thermal correction to Energy 0.495451 Eh
Thermal correction to Enthalpy 0.496395 Eh
Thermal correction to Gibbs Free Energy 0.394448 Eh
Sum of electronic and zero-point Energies -1583.922721 Eh
Sum of electronic and thermal Energies -1583.890286 Eh
Sum of electronic and thermal Enthalpies -1583.889342 Eh
Sum of electronic and thermal Free Energies -1583.991289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5118 -0.4769 -0.4048 0.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6745 -186.5504 -172.9313 7.2407 9.4300 -5.8107

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