GENERAL INFO

Title: 000265306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO
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: -514.544592368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5151 0.5161 0.0047 6.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1748 -56.4203 -72.0428 -2.9238 -0.0182 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -514.544596138 Eh
Zero-point correction 0.141298 Eh
Thermal correction to Energy 0.150474 Eh
Thermal correction to Enthalpy 0.151419 Eh
Thermal correction to Gibbs Free Energy 0.105986 Eh
Sum of electronic and zero-point Energies -514.403298 Eh
Sum of electronic and thermal Energies -514.394122 Eh
Sum of electronic and thermal Enthalpies -514.393178 Eh
Sum of electronic and thermal Free Energies -514.438610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5300 0.2684 0.0036 6.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0201 -56.2202 -72.0426 -1.7995 -0.0151 -0.0062

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