GENERAL INFO

Title: 000258422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO2
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: -706.193752755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5893 4.1199 2.8863 5.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3453 -100.7319 -93.8284 8.5695 6.5162 -8.1934

JOB |

Energies

Energy Value Units
SCF Done: -706.193743211 Eh
Zero-point correction 0.205598 Eh
Thermal correction to Energy 0.219210 Eh
Thermal correction to Enthalpy 0.220154 Eh
Thermal correction to Gibbs Free Energy 0.163523 Eh
Sum of electronic and zero-point Energies -705.988145 Eh
Sum of electronic and thermal Energies -705.974533 Eh
Sum of electronic and thermal Enthalpies -705.973589 Eh
Sum of electronic and thermal Free Energies -706.030220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2769 5.2683 -0.0006 5.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5937 -98.6187 -88.4149 -16.7832 -0.0375 0.0982

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