GENERAL INFO

Title: 000134906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1163.18687244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8289 1.1725 -2.4526 3.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9376 -151.6944 -138.3251 -5.4756 -17.3706 -1.9632

JOB |

Energies

Energy Value Units
SCF Done: -1163.18675720 Eh
Zero-point correction 0.374661 Eh
Thermal correction to Energy 0.398891 Eh
Thermal correction to Enthalpy 0.399836 Eh
Thermal correction to Gibbs Free Energy 0.315003 Eh
Sum of electronic and zero-point Energies -1162.812096 Eh
Sum of electronic and thermal Energies -1162.787866 Eh
Sum of electronic and thermal Enthalpies -1162.786922 Eh
Sum of electronic and thermal Free Energies -1162.871754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8586 -0.8618 -2.5564 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9315 -151.5084 -137.5323 -8.1195 16.2456 -0.5426

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