GENERAL INFO

Title: 000176845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1109.04250163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1910 -1.7091 -0.9093 5.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6378 -151.8627 -146.1202 8.1098 20.8407 -8.1679

JOB |

Energies

Energy Value Units
SCF Done: -1109.04250422 Eh
Zero-point correction 0.376927 Eh
Thermal correction to Energy 0.400935 Eh
Thermal correction to Enthalpy 0.401879 Eh
Thermal correction to Gibbs Free Energy 0.318723 Eh
Sum of electronic and zero-point Energies -1108.665577 Eh
Sum of electronic and thermal Energies -1108.641569 Eh
Sum of electronic and thermal Enthalpies -1108.640625 Eh
Sum of electronic and thermal Free Energies -1108.723781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9774 2.2651 0.8885 5.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5077 -151.8847 -146.1868 -6.6110 -20.2911 -10.8923

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