GENERAL INFO

Title: 000170956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105681
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: -631.087371978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8971 0.5762 0.5605 1.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0008 -74.0849 -93.3110 1.0890 -2.1697 -4.4945

JOB |

Energies

Energy Value Units
SCF Done: -631.087362470 Eh
Zero-point correction 0.204122 Eh
Thermal correction to Energy 0.215965 Eh
Thermal correction to Enthalpy 0.216909 Eh
Thermal correction to Gibbs Free Energy 0.166219 Eh
Sum of electronic and zero-point Energies -630.883240 Eh
Sum of electronic and thermal Energies -630.871397 Eh
Sum of electronic and thermal Enthalpies -630.870453 Eh
Sum of electronic and thermal Free Energies -630.921143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8886 0.5940 -0.5554 1.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1165 -74.0554 -93.4307 -1.1173 -1.9643 4.3231

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