GENERAL INFO

Title: 000232646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O2
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: -875.745077367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -0.0081 -6.1389 6.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1700 -99.4773 -128.9962 15.8778 -0.0530 -0.0618

JOB |

Energies

Energy Value Units
SCF Done: -875.745148964 Eh
Zero-point correction 0.242882 Eh
Thermal correction to Energy 0.258935 Eh
Thermal correction to Enthalpy 0.259879 Eh
Thermal correction to Gibbs Free Energy 0.199073 Eh
Sum of electronic and zero-point Energies -875.502266 Eh
Sum of electronic and thermal Energies -875.486214 Eh
Sum of electronic and thermal Enthalpies -875.485270 Eh
Sum of electronic and thermal Free Energies -875.546076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0031 -6.1383 6.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8988 -84.7424 -129.1634 -3.1930 -0.0046 0.0121

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