GENERAL INFO

Title: 000138817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 O 2
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: -836.357153909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7496 -0.0248 -0.2348 3.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5891 -116.2076 -115.4780 22.1795 -11.4862 4.5317

JOB |

Energies

Energy Value Units
SCF Done: -836.357173953 Eh
Zero-point correction 0.211107 Eh
Thermal correction to Energy 0.226848 Eh
Thermal correction to Enthalpy 0.227793 Eh
Thermal correction to Gibbs Free Energy 0.165565 Eh
Sum of electronic and zero-point Energies -836.146067 Eh
Sum of electronic and thermal Energies -836.130325 Eh
Sum of electronic and thermal Enthalpies -836.129381 Eh
Sum of electronic and thermal Free Energies -836.191609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7464 -0.2246 0.1676 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0735 -115.2142 -112.5658 -25.1557 -3.0044 -2.7085

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