GENERAL INFO

Title: 000025958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -556.245355314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7251 -3.6953 -0.0932 4.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8478 -74.6710 -80.0203 -14.4995 -0.3078 0.2945

JOB |

Energies

Energy Value Units
SCF Done: -556.245355978 Eh
Zero-point correction 0.216797 Eh
Thermal correction to Energy 0.227285 Eh
Thermal correction to Enthalpy 0.228230 Eh
Thermal correction to Gibbs Free Energy 0.180825 Eh
Sum of electronic and zero-point Energies -556.028559 Eh
Sum of electronic and thermal Energies -556.018071 Eh
Sum of electronic and thermal Enthalpies -556.017126 Eh
Sum of electronic and thermal Free Energies -556.064531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6904 3.7112 -0.0944 4.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6828 -74.9409 -80.0218 -14.5403 0.2864 -0.2622

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