GENERAL INFO

Title: 000096762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64033
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: -992.310668481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3247 -0.3415 0.0712 0.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1545 -129.2897 -141.6139 -10.7623 0.4494 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -992.310679949 Eh
Zero-point correction 0.303656 Eh
Thermal correction to Energy 0.322589 Eh
Thermal correction to Enthalpy 0.323533 Eh
Thermal correction to Gibbs Free Energy 0.253536 Eh
Sum of electronic and zero-point Energies -992.007024 Eh
Sum of electronic and thermal Energies -991.988091 Eh
Sum of electronic and thermal Enthalpies -991.987147 Eh
Sum of electronic and thermal Free Energies -992.057144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3281 -0.3383 0.0712 0.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0101 -129.5122 -141.6055 -10.2488 0.5594 -0.0115

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