GENERAL INFO

Title: 000292442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO3
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: -1052.52366443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1095 1.5386 -2.0785 2.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1591 -124.9467 -143.9256 -2.5924 3.1976 3.7745

JOB |

Energies

Energy Value Units
SCF Done: -1052.52365571 Eh
Zero-point correction 0.337930 Eh
Thermal correction to Energy 0.360514 Eh
Thermal correction to Enthalpy 0.361458 Eh
Thermal correction to Gibbs Free Energy 0.284369 Eh
Sum of electronic and zero-point Energies -1052.185726 Eh
Sum of electronic and thermal Energies -1052.163142 Eh
Sum of electronic and thermal Enthalpies -1052.162197 Eh
Sum of electronic and thermal Free Energies -1052.239287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1828 -1.7039 1.9398 2.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9964 -126.0860 -143.5082 1.8019 -2.6824 5.7109

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