GENERAL INFO

Title: 000236458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O
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: -993.300078463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1087 4.0368 0.1295 4.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5278 -119.1674 -150.3029 6.4874 0.4543 1.0621

JOB |

Energies

Energy Value Units
SCF Done: -993.300095491 Eh
Zero-point correction 0.313908 Eh
Thermal correction to Energy 0.332844 Eh
Thermal correction to Enthalpy 0.333788 Eh
Thermal correction to Gibbs Free Energy 0.264775 Eh
Sum of electronic and zero-point Energies -992.986187 Eh
Sum of electronic and thermal Energies -992.967251 Eh
Sum of electronic and thermal Enthalpies -992.966307 Eh
Sum of electronic and thermal Free Energies -993.035321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1190 4.0386 -0.0046 4.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5416 -119.0361 -150.3412 6.2147 -0.0660 -0.0662

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