GENERAL INFO

Title: 000143350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 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: -821.609493460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0527 -6.3733 -0.5432 8.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2309 -113.9838 -113.4181 5.7608 9.2696 -6.5503

JOB |

Energies

Energy Value Units
SCF Done: -821.609487743 Eh
Zero-point correction 0.247648 Eh
Thermal correction to Energy 0.263076 Eh
Thermal correction to Enthalpy 0.264020 Eh
Thermal correction to Gibbs Free Energy 0.204299 Eh
Sum of electronic and zero-point Energies -821.361840 Eh
Sum of electronic and thermal Energies -821.346412 Eh
Sum of electronic and thermal Enthalpies -821.345468 Eh
Sum of electronic and thermal Free Energies -821.405188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1903 -6.2629 0.0306 8.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9284 -115.1265 -112.3637 -7.9350 8.8305 6.0818

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