GENERAL INFO

Title: 000220614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O3
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: -1187.58395626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5771 -4.3320 0.0735 5.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3994 -160.8222 -167.1662 -10.7272 -1.2511 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1187.58398642 Eh
Zero-point correction 0.434671 Eh
Thermal correction to Energy 0.462030 Eh
Thermal correction to Enthalpy 0.462974 Eh
Thermal correction to Gibbs Free Energy 0.372894 Eh
Sum of electronic and zero-point Energies -1187.149315 Eh
Sum of electronic and thermal Energies -1187.121957 Eh
Sum of electronic and thermal Enthalpies -1187.121013 Eh
Sum of electronic and thermal Free Energies -1187.211093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5347 4.3582 -0.2600 5.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5616 -162.2028 -167.1705 -10.9502 1.0279 -0.2489

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