GENERAL INFO

Title: 000186533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 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: -976.100234987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1905 -2.9281 0.0001 3.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2413 -111.4289 -146.7615 -13.8194 -0.0020 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -976.100218441 Eh
Zero-point correction 0.303465 Eh
Thermal correction to Energy 0.320718 Eh
Thermal correction to Enthalpy 0.321662 Eh
Thermal correction to Gibbs Free Energy 0.258171 Eh
Sum of electronic and zero-point Energies -975.796754 Eh
Sum of electronic and thermal Energies -975.779500 Eh
Sum of electronic and thermal Enthalpies -975.778556 Eh
Sum of electronic and thermal Free Energies -975.842047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1083 -2.9878 -0.0001 3.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9214 -112.4958 -146.7626 14.3494 -0.0024 0.0020

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