GENERAL INFO

Title: 000161028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -992.658395776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3141 4.8152 -0.0045 4.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
0.9249 -87.9547 -138.9444 -0.7286 0.0999 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -992.658399525 Eh
Zero-point correction 0.315608 Eh
Thermal correction to Energy 0.334738 Eh
Thermal correction to Enthalpy 0.335682 Eh
Thermal correction to Gibbs Free Energy 0.266290 Eh
Sum of electronic and zero-point Energies -992.342791 Eh
Sum of electronic and thermal Energies -992.323661 Eh
Sum of electronic and thermal Enthalpies -992.322717 Eh
Sum of electronic and thermal Free Energies -992.392110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2050 4.4199 0.0044 4.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
0.9247 -88.7263 -138.9444 0.1412 -0.0008 0.0085

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