GENERAL INFO

Title: 000287104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185089
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: -631.110507252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1296 -1.8686 1.4362 3.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3991 -81.5071 -93.2003 -5.6501 -9.0838 -4.9734

JOB |

Energies

Energy Value Units
SCF Done: -631.110444113 Eh
Zero-point correction 0.203702 Eh
Thermal correction to Energy 0.215985 Eh
Thermal correction to Enthalpy 0.216929 Eh
Thermal correction to Gibbs Free Energy 0.162233 Eh
Sum of electronic and zero-point Energies -630.906742 Eh
Sum of electronic and thermal Energies -630.894459 Eh
Sum of electronic and thermal Enthalpies -630.893515 Eh
Sum of electronic and thermal Free Energies -630.948211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7485 -2.0581 1.8858 3.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1061 -89.1629 -84.3241 -8.2064 -8.3997 -5.7788

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