GENERAL INFO

Title: 000128796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -744.069027084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1142 -6.2120 -0.2295 6.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6414 -108.9781 -110.8425 1.8712 3.8622 -5.5593

JOB |

Energies

Energy Value Units
SCF Done: -744.069031618 Eh
Zero-point correction 0.198083 Eh
Thermal correction to Energy 0.211596 Eh
Thermal correction to Enthalpy 0.212540 Eh
Thermal correction to Gibbs Free Energy 0.157553 Eh
Sum of electronic and zero-point Energies -743.870948 Eh
Sum of electronic and thermal Energies -743.857436 Eh
Sum of electronic and thermal Enthalpies -743.856492 Eh
Sum of electronic and thermal Free Energies -743.911478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2787 -6.0716 -0.3970 6.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8611 -106.9216 -110.4773 6.2766 6.6314 -4.1334

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