GENERAL INFO

Title: 000002059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493
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: -1107.85736270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1525 2.1895 2.0337 3.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3204 -139.0650 -157.4531 27.4525 11.4987 0.9056

JOB |

Energies

Energy Value Units
SCF Done: -1107.85730666 Eh
Zero-point correction 0.355342 Eh
Thermal correction to Energy 0.379410 Eh
Thermal correction to Enthalpy 0.380354 Eh
Thermal correction to Gibbs Free Energy 0.295316 Eh
Sum of electronic and zero-point Energies -1107.501964 Eh
Sum of electronic and thermal Energies -1107.477897 Eh
Sum of electronic and thermal Enthalpies -1107.476952 Eh
Sum of electronic and thermal Free Energies -1107.561990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0619 -2.7653 1.2895 3.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5507 -139.3048 -155.7611 30.2915 -3.8263 3.5319

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