GENERAL INFO

Title: 000023039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1145.91713514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8845 6.0773 -2.3265 7.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6770 -130.9511 -153.9067 -11.1995 4.4898 1.0009

JOB |

Energies

Energy Value Units
SCF Done: -1145.91717197 Eh
Zero-point correction 0.365839 Eh
Thermal correction to Energy 0.387733 Eh
Thermal correction to Enthalpy 0.388677 Eh
Thermal correction to Gibbs Free Energy 0.314625 Eh
Sum of electronic and zero-point Energies -1145.551333 Eh
Sum of electronic and thermal Energies -1145.529439 Eh
Sum of electronic and thermal Enthalpies -1145.528495 Eh
Sum of electronic and thermal Free Energies -1145.602547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9470 -6.0004 2.4441 7.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4116 -131.0579 -154.0736 10.4914 -4.2097 0.7543

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