GENERAL INFO

Title: 000003824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1068.60596539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5775 2.8642 -2.4261 5.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7894 -144.4067 -130.4861 6.0661 -5.9028 -1.2521

JOB |

Energies

Energy Value Units
SCF Done: -1068.60596286 Eh
Zero-point correction 0.326926 Eh
Thermal correction to Energy 0.348904 Eh
Thermal correction to Enthalpy 0.349848 Eh
Thermal correction to Gibbs Free Energy 0.272467 Eh
Sum of electronic and zero-point Energies -1068.279037 Eh
Sum of electronic and thermal Energies -1068.257059 Eh
Sum of electronic and thermal Enthalpies -1068.256115 Eh
Sum of electronic and thermal Free Energies -1068.333496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7217 2.3981 2.6448 5.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5238 -143.3251 -131.1808 -5.3691 -6.5236 1.4074

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