GENERAL INFO

Title: 000125464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 3
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: -988.954274515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3226 -6.0881 -0.3265 11.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6275 -135.4800 -123.7452 23.6308 -10.0088 7.8484

JOB |

Energies

Energy Value Units
SCF Done: -988.954252239 Eh
Zero-point correction 0.252787 Eh
Thermal correction to Energy 0.270502 Eh
Thermal correction to Enthalpy 0.271446 Eh
Thermal correction to Gibbs Free Energy 0.205952 Eh
Sum of electronic and zero-point Energies -988.701465 Eh
Sum of electronic and thermal Energies -988.683750 Eh
Sum of electronic and thermal Enthalpies -988.682806 Eh
Sum of electronic and thermal Free Energies -988.748301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4933 5.7478 -0.9593 11.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5637 -131.0275 -127.3603 -21.5265 12.8769 9.6045

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