GENERAL INFO

Title: 000185567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 2
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: -745.453013785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3805 -0.5766 -0.6701 1.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7205 -90.5188 -98.5834 -7.9621 -6.9115 -2.3941

JOB |

Energies

Energy Value Units
SCF Done: -745.452978559 Eh
Zero-point correction 0.234192 Eh
Thermal correction to Energy 0.249269 Eh
Thermal correction to Enthalpy 0.250213 Eh
Thermal correction to Gibbs Free Energy 0.191181 Eh
Sum of electronic and zero-point Energies -745.218787 Eh
Sum of electronic and thermal Energies -745.203710 Eh
Sum of electronic and thermal Enthalpies -745.202766 Eh
Sum of electronic and thermal Free Energies -745.261798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4094 0.4183 0.7261 1.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3607 -89.7656 -99.8624 6.1239 7.6555 -0.4575

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