GENERAL INFO

Title: 000194758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115334
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: -1069.81878961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3569 -0.5300 -2.0143 5.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2536 -129.3760 -137.2668 -12.0297 -3.8325 -3.6313

JOB |

Energies

Energy Value Units
SCF Done: -1069.81874666 Eh
Zero-point correction 0.352762 Eh
Thermal correction to Energy 0.374678 Eh
Thermal correction to Enthalpy 0.375623 Eh
Thermal correction to Gibbs Free Energy 0.297412 Eh
Sum of electronic and zero-point Energies -1069.465985 Eh
Sum of electronic and thermal Energies -1069.444068 Eh
Sum of electronic and thermal Enthalpies -1069.443124 Eh
Sum of electronic and thermal Free Energies -1069.521335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3646 -0.3409 2.0351 5.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3058 -129.8408 -138.9195 12.1035 -8.5447 1.3260

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