GENERAL INFO

Title: 000066550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 1
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: -632.358979117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6145 2.1374 2.3440 4.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4393 -84.5926 -87.1559 11.6677 5.1742 -1.6694

JOB |

Energies

Energy Value Units
SCF Done: -632.358966910 Eh
Zero-point correction 0.226988 Eh
Thermal correction to Energy 0.240116 Eh
Thermal correction to Enthalpy 0.241061 Eh
Thermal correction to Gibbs Free Energy 0.186447 Eh
Sum of electronic and zero-point Energies -632.131979 Eh
Sum of electronic and thermal Energies -632.118851 Eh
Sum of electronic and thermal Enthalpies -632.117906 Eh
Sum of electronic and thermal Free Energies -632.172520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6568 2.6210 1.7236 4.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4834 -85.4620 -85.6132 11.8506 1.3831 -0.5175

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