GENERAL INFO

Title: 000210709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO5
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: -1283.67988844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7418 0.4536 0.4179 2.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8629 -164.2451 -164.0572 5.7956 0.6323 3.1133

JOB |

Energies

Energy Value Units
SCF Done: -1283.67978100 Eh
Zero-point correction 0.447032 Eh
Thermal correction to Energy 0.474982 Eh
Thermal correction to Enthalpy 0.475926 Eh
Thermal correction to Gibbs Free Energy 0.384927 Eh
Sum of electronic and zero-point Energies -1283.232749 Eh
Sum of electronic and thermal Energies -1283.204799 Eh
Sum of electronic and thermal Enthalpies -1283.203855 Eh
Sum of electronic and thermal Free Energies -1283.294854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7818 0.3667 0.1633 2.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9057 -163.9792 -164.7494 5.4688 -1.0883 2.6755

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