GENERAL INFO

Title: 000261546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169090
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: -631.058919062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7921 3.1830 0.0216 3.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6173 -85.3393 -85.2914 18.9390 0.0354 -0.3373

JOB |

Energies

Energy Value Units
SCF Done: -631.058917565 Eh
Zero-point correction 0.201237 Eh
Thermal correction to Energy 0.213093 Eh
Thermal correction to Enthalpy 0.214037 Eh
Thermal correction to Gibbs Free Energy 0.162420 Eh
Sum of electronic and zero-point Energies -630.857680 Eh
Sum of electronic and thermal Energies -630.845825 Eh
Sum of electronic and thermal Enthalpies -630.844880 Eh
Sum of electronic and thermal Free Energies -630.896498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7912 3.1837 -0.0017 3.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2102 -85.3246 -85.2907 18.5831 -0.0141 0.0105

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