GENERAL INFO

Title: 000020073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -746.537210854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3285 -3.4205 0.0073 3.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4242 -86.9702 -111.4985 -16.0050 0.0314 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -746.537218038 Eh
Zero-point correction 0.244672 Eh
Thermal correction to Energy 0.258390 Eh
Thermal correction to Enthalpy 0.259334 Eh
Thermal correction to Gibbs Free Energy 0.203732 Eh
Sum of electronic and zero-point Energies -746.292546 Eh
Sum of electronic and thermal Energies -746.278828 Eh
Sum of electronic and thermal Enthalpies -746.277884 Eh
Sum of electronic and thermal Free Energies -746.333486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2251 -3.4589 0.0075 3.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1022 -88.1826 -111.4982 -16.0249 0.0331 -0.0012

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