GENERAL INFO

Title: 000184291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1013.11806433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0433 -0.5975 0.0465 5.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1811 -123.1908 -144.5771 -4.4513 -2.8181 4.8368

JOB |

Energies

Energy Value Units
SCF Done: -1013.11806054 Eh
Zero-point correction 0.300640 Eh
Thermal correction to Energy 0.318894 Eh
Thermal correction to Enthalpy 0.319838 Eh
Thermal correction to Gibbs Free Energy 0.254644 Eh
Sum of electronic and zero-point Energies -1012.817421 Eh
Sum of electronic and thermal Energies -1012.799167 Eh
Sum of electronic and thermal Enthalpies -1012.798223 Eh
Sum of electronic and thermal Free Energies -1012.863417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0447 0.5870 -0.0349 5.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7877 -123.3233 -144.4706 4.4849 2.8507 5.0487

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