GENERAL INFO

Title: 000153035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -936.690212826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6792 1.4400 -0.2977 2.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3063 -130.5524 -136.5388 -7.9373 0.3414 0.4807

JOB |

Energies

Energy Value Units
SCF Done: -936.690215597 Eh
Zero-point correction 0.274098 Eh
Thermal correction to Energy 0.290055 Eh
Thermal correction to Enthalpy 0.290999 Eh
Thermal correction to Gibbs Free Energy 0.230812 Eh
Sum of electronic and zero-point Energies -936.416118 Eh
Sum of electronic and thermal Energies -936.400160 Eh
Sum of electronic and thermal Enthalpies -936.399216 Eh
Sum of electronic and thermal Free Energies -936.459404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6866 -1.4310 -0.2991 2.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3087 -130.3651 -136.5424 -7.9706 -0.3581 -0.4667

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