GENERAL INFO

Title: 000100763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 3 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: -931.929179290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2320 -2.7510 -1.0165 6.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5633 -121.7560 -119.3471 -18.8316 -3.7544 5.6230

JOB |

Energies

Energy Value Units
SCF Done: -931.929106040 Eh
Zero-point correction 0.262672 Eh
Thermal correction to Energy 0.280401 Eh
Thermal correction to Enthalpy 0.281345 Eh
Thermal correction to Gibbs Free Energy 0.215910 Eh
Sum of electronic and zero-point Energies -931.666434 Eh
Sum of electronic and thermal Energies -931.648705 Eh
Sum of electronic and thermal Enthalpies -931.647761 Eh
Sum of electronic and thermal Free Energies -931.713196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3622 -2.6330 0.1734 6.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8122 -118.4290 -121.4139 18.2377 1.2405 -6.7866

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