GENERAL INFO

Title: 000088570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -993.445548685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3689 0.9088 0.0893 0.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7989 -122.2191 -135.0613 -0.8978 1.1407 -5.8406

JOB |

Energies

Energy Value Units
SCF Done: -993.445523529 Eh
Zero-point correction 0.327795 Eh
Thermal correction to Energy 0.346897 Eh
Thermal correction to Enthalpy 0.347841 Eh
Thermal correction to Gibbs Free Energy 0.277866 Eh
Sum of electronic and zero-point Energies -993.117728 Eh
Sum of electronic and thermal Energies -993.098627 Eh
Sum of electronic and thermal Enthalpies -993.097683 Eh
Sum of electronic and thermal Free Energies -993.167658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3408 0.9089 0.1673 0.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0646 -121.1315 -136.0261 -0.3922 1.2565 -4.4518

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