GENERAL INFO

Title: 000076080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47544
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: -631.142488079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2082 -1.2788 -0.4252 1.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1730 -83.2734 -87.1995 4.2579 9.1061 3.8391

JOB |

Energies

Energy Value Units
SCF Done: -631.142483326 Eh
Zero-point correction 0.204855 Eh
Thermal correction to Energy 0.216806 Eh
Thermal correction to Enthalpy 0.217751 Eh
Thermal correction to Gibbs Free Energy 0.166332 Eh
Sum of electronic and zero-point Energies -630.937628 Eh
Sum of electronic and thermal Energies -630.925677 Eh
Sum of electronic and thermal Enthalpies -630.924733 Eh
Sum of electronic and thermal Free Energies -630.976151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9961 -1.4859 0.2776 1.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2200 -83.1297 -90.1797 6.0135 3.6836 -1.1899

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