GENERAL INFO

Title: 000246468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
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: -761.549531268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6892 -0.0290 -2.1669 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1236 -92.0617 -91.5918 5.0490 -3.0345 -1.7994

JOB |

Energies

Energy Value Units
SCF Done: -761.549523348 Eh
Zero-point correction 0.224299 Eh
Thermal correction to Energy 0.239071 Eh
Thermal correction to Enthalpy 0.240016 Eh
Thermal correction to Gibbs Free Energy 0.180201 Eh
Sum of electronic and zero-point Energies -761.325224 Eh
Sum of electronic and thermal Energies -761.310452 Eh
Sum of electronic and thermal Enthalpies -761.309508 Eh
Sum of electronic and thermal Free Energies -761.369322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7761 1.4636 -1.3788 4.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6350 -90.2641 -93.5724 6.2965 1.0211 0.0330

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