GENERAL INFO

Title: 000233092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135641
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: -1133.50537867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5713 -1.0311 -1.0569 1.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0760 -146.2500 -156.7796 4.6237 1.0253 -7.0653

JOB |

Energies

Energy Value Units
SCF Done: -1133.50529436 Eh
Zero-point correction 0.442331 Eh
Thermal correction to Energy 0.467149 Eh
Thermal correction to Enthalpy 0.468093 Eh
Thermal correction to Gibbs Free Energy 0.384014 Eh
Sum of electronic and zero-point Energies -1133.062964 Eh
Sum of electronic and thermal Energies -1133.038145 Eh
Sum of electronic and thermal Enthalpies -1133.037201 Eh
Sum of electronic and thermal Free Energies -1133.121281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4696 -0.4171 -1.4541 1.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6011 -143.5108 -160.7938 3.6357 3.1392 0.3665

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