GENERAL INFO

Title: 000292206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181288
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: -993.248271005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4950 3.5003 3.8337 5.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2707 -141.4128 -139.8343 4.1299 -10.3133 -7.1977

JOB |

Energies

Energy Value Units
SCF Done: -993.248242085 Eh
Zero-point correction 0.311782 Eh
Thermal correction to Energy 0.330788 Eh
Thermal correction to Enthalpy 0.331732 Eh
Thermal correction to Gibbs Free Energy 0.261355 Eh
Sum of electronic and zero-point Energies -992.936460 Eh
Sum of electronic and thermal Energies -992.917454 Eh
Sum of electronic and thermal Enthalpies -992.916510 Eh
Sum of electronic and thermal Free Energies -992.986887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1002 4.6524 2.3542 5.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2400 -145.6704 -135.5438 -3.3373 -11.0675 -3.8195

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