GENERAL INFO

Title: 000134395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74473
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: -1186.38598295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1144 1.2353 0.4340 2.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7551 -136.1156 -156.2618 -5.5400 -6.5345 -4.7107

JOB |

Energies

Energy Value Units
SCF Done: -1186.38596269 Eh
Zero-point correction 0.411832 Eh
Thermal correction to Energy 0.437991 Eh
Thermal correction to Enthalpy 0.438935 Eh
Thermal correction to Gibbs Free Energy 0.353969 Eh
Sum of electronic and zero-point Energies -1185.974131 Eh
Sum of electronic and thermal Energies -1185.947971 Eh
Sum of electronic and thermal Enthalpies -1185.947027 Eh
Sum of electronic and thermal Free Energies -1186.031994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4752 1.8199 0.8362 2.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6376 -141.2885 -158.3484 -10.9499 -6.6639 -3.3626

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