GENERAL INFO

Title: 000255820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2
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: -837.606231788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4177 -1.7430 -0.0348 8.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3469 -92.3960 -115.2879 3.0397 -0.5024 0.1209

JOB |

Energies

Energy Value Units
SCF Done: -837.606237915 Eh
Zero-point correction 0.235325 Eh
Thermal correction to Energy 0.250321 Eh
Thermal correction to Enthalpy 0.251265 Eh
Thermal correction to Gibbs Free Energy 0.192175 Eh
Sum of electronic and zero-point Energies -837.370913 Eh
Sum of electronic and thermal Energies -837.355917 Eh
Sum of electronic and thermal Enthalpies -837.354973 Eh
Sum of electronic and thermal Free Energies -837.414063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4351 1.6575 0.0229 8.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8584 -92.5579 -115.2838 3.6426 0.3210 0.1704

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