GENERAL INFO

Title: 000154749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -937.002915415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2294 2.7675 0.9382 3.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8980 -101.7995 -132.3300 5.6947 0.3622 4.6202

JOB |

Energies

Energy Value Units
SCF Done: -937.002893407 Eh
Zero-point correction 0.287946 Eh
Thermal correction to Energy 0.305865 Eh
Thermal correction to Enthalpy 0.306809 Eh
Thermal correction to Gibbs Free Energy 0.241440 Eh
Sum of electronic and zero-point Energies -936.714947 Eh
Sum of electronic and thermal Energies -936.697028 Eh
Sum of electronic and thermal Enthalpies -936.696084 Eh
Sum of electronic and thermal Free Energies -936.761453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3375 2.6819 -1.0348 3.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0075 -102.0526 -131.9305 -4.4668 0.2620 -5.7483

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