GENERAL INFO

Title: 000133161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 O 5
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: -1202.83927641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5475 -0.6178 -0.5218 3.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3806 -148.9791 -148.2919 4.2403 1.1099 -5.8911

JOB |

Energies

Energy Value Units
SCF Done: -1202.83927057 Eh
Zero-point correction 0.351024 Eh
Thermal correction to Energy 0.372684 Eh
Thermal correction to Enthalpy 0.373629 Eh
Thermal correction to Gibbs Free Energy 0.300528 Eh
Sum of electronic and zero-point Energies -1202.488247 Eh
Sum of electronic and thermal Energies -1202.466586 Eh
Sum of electronic and thermal Enthalpies -1202.465642 Eh
Sum of electronic and thermal Free Energies -1202.538742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5524 -0.6474 0.4465 3.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7104 -148.8190 -148.4850 -4.0842 1.0470 6.0103

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