GENERAL INFO

Title: 000023603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -747.707134152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6464 -0.9961 0.5232 3.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5371 -102.5491 -101.0991 -8.9406 5.1021 8.3384

JOB |

Energies

Energy Value Units
SCF Done: -747.707195736 Eh
Zero-point correction 0.268185 Eh
Thermal correction to Energy 0.282777 Eh
Thermal correction to Enthalpy 0.283721 Eh
Thermal correction to Gibbs Free Energy 0.226274 Eh
Sum of electronic and zero-point Energies -747.439011 Eh
Sum of electronic and thermal Energies -747.424419 Eh
Sum of electronic and thermal Enthalpies -747.423474 Eh
Sum of electronic and thermal Free Energies -747.480922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6328 -1.0692 0.4701 3.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3418 -103.7856 -99.9730 -8.9660 4.3471 8.2150

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