GENERAL INFO

Title: 000270585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO
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: -861.884239554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9868 0.0930 0.0003 0.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8372 -101.1344 -128.8172 -2.6680 0.0038 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -861.884234248 Eh
Zero-point correction 0.284549 Eh
Thermal correction to Energy 0.300948 Eh
Thermal correction to Enthalpy 0.301892 Eh
Thermal correction to Gibbs Free Energy 0.240562 Eh
Sum of electronic and zero-point Energies -861.599686 Eh
Sum of electronic and thermal Energies -861.583286 Eh
Sum of electronic and thermal Enthalpies -861.582342 Eh
Sum of electronic and thermal Free Energies -861.643672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9823 0.1316 0.0001 0.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4809 -101.3774 -128.8174 -2.9338 -0.0001 -0.0004

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