GENERAL INFO

Title: 000130334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1128.09215608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6254 -0.6206 0.8718 1.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3747 -101.1748 -142.4851 -5.8127 -8.0327 0.8137

JOB |

Energies

Energy Value Units
SCF Done: -1128.09217920 Eh
Zero-point correction 0.356671 Eh
Thermal correction to Energy 0.380197 Eh
Thermal correction to Enthalpy 0.381141 Eh
Thermal correction to Gibbs Free Energy 0.304306 Eh
Sum of electronic and zero-point Energies -1127.735508 Eh
Sum of electronic and thermal Energies -1127.711982 Eh
Sum of electronic and thermal Enthalpies -1127.711038 Eh
Sum of electronic and thermal Free Energies -1127.787873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5418 0.4226 -0.5589 1.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4303 -100.9229 -142.8712 6.9513 6.2952 1.0274

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