GENERAL INFO

Title: 000247046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO
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: -631.148234178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8414 -0.1182 -0.0025 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5057 -68.3064 -94.3059 -0.8232 -0.0174 0.0180

JOB |

Energies

Energy Value Units
SCF Done: -631.148236596 Eh
Zero-point correction 0.204675 Eh
Thermal correction to Energy 0.216665 Eh
Thermal correction to Enthalpy 0.217609 Eh
Thermal correction to Gibbs Free Energy 0.167417 Eh
Sum of electronic and zero-point Energies -630.943561 Eh
Sum of electronic and thermal Energies -630.931572 Eh
Sum of electronic and thermal Enthalpies -630.930628 Eh
Sum of electronic and thermal Free Energies -630.980819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8402 -0.1361 0.0025 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8842 -68.2901 -94.3059 0.7559 -0.0173 -0.0298

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