GENERAL INFO

Title: 000103641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 2
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: -939.343383700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1379 -0.2058 0.4356 2.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6186 -116.8193 -130.3768 -1.3692 -7.5669 1.9900

JOB |

Energies

Energy Value Units
SCF Done: -939.343322001 Eh
Zero-point correction 0.332909 Eh
Thermal correction to Energy 0.351530 Eh
Thermal correction to Enthalpy 0.352474 Eh
Thermal correction to Gibbs Free Energy 0.285441 Eh
Sum of electronic and zero-point Energies -939.010413 Eh
Sum of electronic and thermal Energies -938.991792 Eh
Sum of electronic and thermal Enthalpies -938.990848 Eh
Sum of electronic and thermal Free Energies -939.057881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1279 -0.3801 -0.3612 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2727 -115.2595 -131.0478 3.5672 5.9887 3.0011

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