GENERAL INFO

Title: 000238375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO2
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: -936.964635432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3592 -0.6180 0.4278 1.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6483 -110.7420 -130.6636 -2.5760 9.6997 -2.1786

JOB |

Energies

Energy Value Units
SCF Done: -936.964630257 Eh
Zero-point correction 0.285505 Eh
Thermal correction to Energy 0.303989 Eh
Thermal correction to Enthalpy 0.304934 Eh
Thermal correction to Gibbs Free Energy 0.236539 Eh
Sum of electronic and zero-point Energies -936.679125 Eh
Sum of electronic and thermal Energies -936.660641 Eh
Sum of electronic and thermal Enthalpies -936.659697 Eh
Sum of electronic and thermal Free Energies -936.728091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2484 -0.8786 0.2886 1.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4354 -111.9546 -130.6296 -5.1586 8.9916 3.0287

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