GENERAL INFO

Title: 000288257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O2
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: -913.742241932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2557 0.0538 3.2255 3.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5263 -120.6395 -127.7022 -3.5466 6.0661 9.7124

JOB |

Energies

Energy Value Units
SCF Done: -913.742222031 Eh
Zero-point correction 0.246028 Eh
Thermal correction to Energy 0.263113 Eh
Thermal correction to Enthalpy 0.264058 Eh
Thermal correction to Gibbs Free Energy 0.198769 Eh
Sum of electronic and zero-point Energies -913.496194 Eh
Sum of electronic and thermal Energies -913.479109 Eh
Sum of electronic and thermal Enthalpies -913.478165 Eh
Sum of electronic and thermal Free Energies -913.543453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2410 -0.5316 -3.1829 3.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3865 -124.6926 -123.6685 3.8018 5.3281 -10.6451

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