GENERAL INFO

Title: 000154921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97313
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: -821.596621471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9572 -0.0001 0.0001 6.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1916 -96.3685 -111.1406 -0.0008 0.0003 -0.6225

JOB |

Energies

Energy Value Units
SCF Done: -821.596621471 Eh
Zero-point correction 0.250572 Eh
Thermal correction to Energy 0.264605 Eh
Thermal correction to Enthalpy 0.265549 Eh
Thermal correction to Gibbs Free Energy 0.209804 Eh
Sum of electronic and zero-point Energies -821.346049 Eh
Sum of electronic and thermal Energies -821.332017 Eh
Sum of electronic and thermal Enthalpies -821.331072 Eh
Sum of electronic and thermal Free Energies -821.386817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9572 0.0000 0.0001 6.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3819 -96.3685 -111.1406 0.0000 -0.0005 0.6225

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