GENERAL INFO

Title: 000164523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -937.997674644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1734 2.6419 0.2750 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7457 -111.0692 -140.7812 -6.9671 -4.9087 -0.1093

JOB |

Energies

Energy Value Units
SCF Done: -937.997689718 Eh
Zero-point correction 0.298195 Eh
Thermal correction to Energy 0.315260 Eh
Thermal correction to Enthalpy 0.316205 Eh
Thermal correction to Gibbs Free Energy 0.254140 Eh
Sum of electronic and zero-point Energies -937.699494 Eh
Sum of electronic and thermal Energies -937.682429 Eh
Sum of electronic and thermal Enthalpies -937.681485 Eh
Sum of electronic and thermal Free Energies -937.743550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4766 -2.3722 0.1138 3.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6986 -112.9626 -141.2717 -6.0680 2.3144 1.3905

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