GENERAL INFO

Title: 000179180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1222.01629346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0952 0.9064 -3.5582 4.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6603 -151.8277 -170.7439 -0.5320 3.3967 8.0269

JOB |

Energies

Energy Value Units
SCF Done: -1222.01624207 Eh
Zero-point correction 0.373433 Eh
Thermal correction to Energy 0.398536 Eh
Thermal correction to Enthalpy 0.399480 Eh
Thermal correction to Gibbs Free Energy 0.310365 Eh
Sum of electronic and zero-point Energies -1221.642809 Eh
Sum of electronic and thermal Energies -1221.617706 Eh
Sum of electronic and thermal Enthalpies -1221.616762 Eh
Sum of electronic and thermal Free Energies -1221.705878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6092 1.3634 -3.7939 4.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5245 -149.9459 -172.2879 -0.7513 6.0644 4.1229

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