GENERAL INFO

Title: 000149010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -746.526944787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0285 2.3527 -0.0049 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0453 -84.0118 -111.5464 7.2125 -0.0201 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -746.526890362 Eh
Zero-point correction 0.244054 Eh
Thermal correction to Energy 0.257902 Eh
Thermal correction to Enthalpy 0.258846 Eh
Thermal correction to Gibbs Free Energy 0.202585 Eh
Sum of electronic and zero-point Energies -746.282836 Eh
Sum of electronic and thermal Energies -746.268988 Eh
Sum of electronic and thermal Enthalpies -746.268044 Eh
Sum of electronic and thermal Free Energies -746.324305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9434 -2.4582 0.0049 3.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8271 -84.8381 -111.5461 -8.0705 0.0179 -0.0022

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