GENERAL INFO

Title: 000267421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O2
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: -836.457082972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3026 2.6721 -0.0020 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1242 -113.4175 -113.5011 2.6840 -0.0005 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -836.457080631 Eh
Zero-point correction 0.213970 Eh
Thermal correction to Energy 0.228536 Eh
Thermal correction to Enthalpy 0.229480 Eh
Thermal correction to Gibbs Free Energy 0.171244 Eh
Sum of electronic and zero-point Energies -836.243111 Eh
Sum of electronic and thermal Energies -836.228544 Eh
Sum of electronic and thermal Enthalpies -836.227600 Eh
Sum of electronic and thermal Free Energies -836.285836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3200 -2.6701 0.0011 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0714 -113.6110 -113.5009 2.4629 -0.0003 -0.0033

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