GENERAL INFO

Title: 000176842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1069.79308460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2501 1.5211 -3.9721 4.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3533 -131.9471 -152.1868 -3.5330 8.1716 -0.1017

JOB |

Energies

Energy Value Units
SCF Done: -1069.79305397 Eh
Zero-point correction 0.349005 Eh
Thermal correction to Energy 0.371608 Eh
Thermal correction to Enthalpy 0.372552 Eh
Thermal correction to Gibbs Free Energy 0.292025 Eh
Sum of electronic and zero-point Energies -1069.444049 Eh
Sum of electronic and thermal Energies -1069.421446 Eh
Sum of electronic and thermal Enthalpies -1069.420502 Eh
Sum of electronic and thermal Free Energies -1069.501029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1241 1.3056 -4.1155 4.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0247 -132.0827 -152.0979 -3.2882 7.8168 -2.8372

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