GENERAL INFO

Title: 000005712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2631
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: -992.243460771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5663 -0.9004 0.8383 2.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7533 -123.6666 -133.3020 13.5134 -6.7525 2.3364

JOB |

Energies

Energy Value Units
SCF Done: -992.243454164 Eh
Zero-point correction 0.303662 Eh
Thermal correction to Energy 0.322917 Eh
Thermal correction to Enthalpy 0.323861 Eh
Thermal correction to Gibbs Free Energy 0.252305 Eh
Sum of electronic and zero-point Energies -991.939793 Eh
Sum of electronic and thermal Energies -991.920537 Eh
Sum of electronic and thermal Enthalpies -991.919593 Eh
Sum of electronic and thermal Free Energies -991.991149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5153 -1.1836 -0.6118 2.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0509 -126.6607 -131.5178 -14.3862 -2.4819 -4.7695

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