GENERAL INFO

Title: 000048472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1107.93223025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8876 -1.0960 0.1436 1.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0169 -154.5510 -148.7449 -0.4082 -0.3134 -4.2788

JOB |

Energies

Energy Value Units
SCF Done: -1107.93222823 Eh
Zero-point correction 0.359532 Eh
Thermal correction to Energy 0.381893 Eh
Thermal correction to Enthalpy 0.382837 Eh
Thermal correction to Gibbs Free Energy 0.302872 Eh
Sum of electronic and zero-point Energies -1107.572697 Eh
Sum of electronic and thermal Energies -1107.550336 Eh
Sum of electronic and thermal Enthalpies -1107.549391 Eh
Sum of electronic and thermal Free Energies -1107.629356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8995 -1.0882 0.1270 1.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0392 -154.4110 -148.7889 -0.4643 -0.2142 -4.3043

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