GENERAL INFO

Title: 000193202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -706.050206285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5011 -3.0681 -0.0031 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4228 -92.0897 -103.3344 8.5295 0.0116 -0.0134

JOB |

Energies

Energy Value Units
SCF Done: -706.050227820 Eh
Zero-point correction 0.194102 Eh
Thermal correction to Energy 0.206636 Eh
Thermal correction to Enthalpy 0.207581 Eh
Thermal correction to Gibbs Free Energy 0.155414 Eh
Sum of electronic and zero-point Energies -705.856126 Eh
Sum of electronic and thermal Energies -705.843591 Eh
Sum of electronic and thermal Enthalpies -705.842647 Eh
Sum of electronic and thermal Free Energies -705.894814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3407 -3.1919 0.0031 3.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6506 -92.8617 -103.3347 -8.4823 0.0108 0.0137

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