GENERAL INFO

Title: 000052274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -992.336369111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5511 -1.2094 0.0207 1.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6238 -110.7854 -141.3173 18.6447 -0.1120 0.2044

JOB |

Energies

Energy Value Units
SCF Done: -992.336397069 Eh
Zero-point correction 0.305515 Eh
Thermal correction to Energy 0.324521 Eh
Thermal correction to Enthalpy 0.325465 Eh
Thermal correction to Gibbs Free Energy 0.257553 Eh
Sum of electronic and zero-point Energies -992.030882 Eh
Sum of electronic and thermal Energies -992.011876 Eh
Sum of electronic and thermal Enthalpies -992.010932 Eh
Sum of electronic and thermal Free Energies -992.078844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5215 1.2466 0.0055 1.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1443 -111.8224 -141.3153 -19.1885 -0.0313 -0.0266

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