GENERAL INFO

Title: 000169964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 1 O 1
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: -783.315511981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1522 0.7997 0.0044 6.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0909 -91.8315 -116.7702 1.0897 -0.0389 -0.3659

JOB |

Energies

Energy Value Units
SCF Done: -783.315512873 Eh
Zero-point correction 0.225676 Eh
Thermal correction to Energy 0.240669 Eh
Thermal correction to Enthalpy 0.241613 Eh
Thermal correction to Gibbs Free Energy 0.181740 Eh
Sum of electronic and zero-point Energies -783.089837 Eh
Sum of electronic and thermal Energies -783.074844 Eh
Sum of electronic and thermal Enthalpies -783.073900 Eh
Sum of electronic and thermal Free Energies -783.133773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1563 -0.7676 0.0010 6.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7689 -91.8234 -116.7757 -1.3915 -0.0351 -0.0025

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