GENERAL INFO

Title: 000172457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -670.741401569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0195 -3.2235 0.0465 11.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.6921 -89.3671 -80.9171 -1.7867 0.0547 0.1716

JOB |

Energies

Energy Value Units
SCF Done: -670.741404946 Eh
Zero-point correction 0.245102 Eh
Thermal correction to Energy 0.258889 Eh
Thermal correction to Enthalpy 0.259833 Eh
Thermal correction to Gibbs Free Energy 0.201130 Eh
Sum of electronic and zero-point Energies -670.496303 Eh
Sum of electronic and thermal Energies -670.482516 Eh
Sum of electronic and thermal Enthalpies -670.481572 Eh
Sum of electronic and thermal Free Energies -670.540275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8051 -3.3242 -0.0056 11.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.6060 -89.2935 -80.9139 2.2147 0.0438 -0.0459

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