GENERAL INFO

Title: 000299113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO3
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: -1133.41933226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1017 -0.4269 -0.3607 3.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5737 -144.0815 -152.9429 2.5666 -2.2855 -4.5163

JOB |

Energies

Energy Value Units
SCF Done: -1133.41928268 Eh
Zero-point correction 0.439185 Eh
Thermal correction to Energy 0.464914 Eh
Thermal correction to Enthalpy 0.465858 Eh
Thermal correction to Gibbs Free Energy 0.379623 Eh
Sum of electronic and zero-point Energies -1132.980098 Eh
Sum of electronic and thermal Energies -1132.954369 Eh
Sum of electronic and thermal Enthalpies -1132.953424 Eh
Sum of electronic and thermal Free Energies -1133.039660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9302 -1.0059 -0.5897 3.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1601 -144.2082 -153.9569 2.6013 -2.9565 -2.5121

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