GENERAL INFO

Title: 000221832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130459
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: -631.111866470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0426 -3.1353 -0.8478 5.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7012 -71.1378 -90.3838 -9.4992 0.6655 1.8807

JOB |

Energies

Energy Value Units
SCF Done: -631.111853624 Eh
Zero-point correction 0.202977 Eh
Thermal correction to Energy 0.215812 Eh
Thermal correction to Enthalpy 0.216756 Eh
Thermal correction to Gibbs Free Energy 0.162841 Eh
Sum of electronic and zero-point Energies -630.908877 Eh
Sum of electronic and thermal Energies -630.896042 Eh
Sum of electronic and thermal Enthalpies -630.895098 Eh
Sum of electronic and thermal Free Energies -630.949013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9740 3.2529 -0.8094 5.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9587 -71.7354 -90.4159 -10.3844 -0.7595 -1.8124

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