GENERAL INFO

Title: 000069081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 1
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: -631.122042618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4229 3.4327 -0.1398 4.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4528 -93.8387 -85.8419 -6.0124 -3.1979 1.0984

JOB |

Energies

Energy Value Units
SCF Done: -631.122051218 Eh
Zero-point correction 0.203568 Eh
Thermal correction to Energy 0.215721 Eh
Thermal correction to Enthalpy 0.216665 Eh
Thermal correction to Gibbs Free Energy 0.163829 Eh
Sum of electronic and zero-point Energies -630.918483 Eh
Sum of electronic and thermal Energies -630.906331 Eh
Sum of electronic and thermal Enthalpies -630.905386 Eh
Sum of electronic and thermal Free Energies -630.958222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5076 -3.3658 0.2445 4.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7250 -93.5332 -85.6775 -5.9759 4.0249 -0.1420

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