GENERAL INFO

Title: 000080559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 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: -706.247555287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5905 4.2482 -0.1023 4.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3277 -87.6035 -96.9249 3.9101 -0.3882 -0.7181

JOB |

Energies

Energy Value Units
SCF Done: -706.247547507 Eh
Zero-point correction 0.207206 Eh
Thermal correction to Energy 0.220748 Eh
Thermal correction to Enthalpy 0.221692 Eh
Thermal correction to Gibbs Free Energy 0.165157 Eh
Sum of electronic and zero-point Energies -706.040342 Eh
Sum of electronic and thermal Energies -706.026800 Eh
Sum of electronic and thermal Enthalpies -706.025856 Eh
Sum of electronic and thermal Free Energies -706.082390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5198 -4.2582 0.0674 4.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1151 -88.3432 -96.9593 3.2027 0.1209 0.0114

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