GENERAL INFO

Title: 000088578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 3 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: -1240.46736579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9264 -2.8337 -0.3456 3.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4814 -158.8800 -163.9818 -15.5720 -0.3395 3.9778

JOB |

Energies

Energy Value Units
SCF Done: -1240.46735522 Eh
Zero-point correction 0.409809 Eh
Thermal correction to Energy 0.434994 Eh
Thermal correction to Enthalpy 0.435938 Eh
Thermal correction to Gibbs Free Energy 0.351186 Eh
Sum of electronic and zero-point Energies -1240.057546 Eh
Sum of electronic and thermal Energies -1240.032361 Eh
Sum of electronic and thermal Enthalpies -1240.031417 Eh
Sum of electronic and thermal Free Energies -1240.116169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9114 2.8595 0.0462 3.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0378 -158.1152 -164.8334 14.7876 -1.0949 3.5990

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