GENERAL INFO

Title: 000157363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 3
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: -1186.40052915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6937 5.2299 0.6469 5.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1423 -167.7087 -160.6638 -4.8904 4.8131 -1.3484

JOB |

Energies

Energy Value Units
SCF Done: -1186.40033202 Eh
Zero-point correction 0.414449 Eh
Thermal correction to Energy 0.438893 Eh
Thermal correction to Enthalpy 0.439838 Eh
Thermal correction to Gibbs Free Energy 0.358722 Eh
Sum of electronic and zero-point Energies -1185.985883 Eh
Sum of electronic and thermal Energies -1185.961439 Eh
Sum of electronic and thermal Enthalpies -1185.960494 Eh
Sum of electronic and thermal Free Energies -1186.041610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2001 -5.3144 0.9764 5.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1656 -169.8125 -161.0155 -3.7287 -3.2916 1.1009

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