GENERAL INFO

Title: 000252057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO3
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: -1012.17909140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3688 5.5044 -0.0538 5.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3280 -135.5301 -137.5309 -0.6670 -0.9246 -2.7943

JOB |

Energies

Energy Value Units
SCF Done: -1012.17907430 Eh
Zero-point correction 0.290907 Eh
Thermal correction to Energy 0.310732 Eh
Thermal correction to Enthalpy 0.311677 Eh
Thermal correction to Gibbs Free Energy 0.239413 Eh
Sum of electronic and zero-point Energies -1011.888168 Eh
Sum of electronic and thermal Energies -1011.868342 Eh
Sum of electronic and thermal Enthalpies -1011.867398 Eh
Sum of electronic and thermal Free Energies -1011.939661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6786 5.4748 0.0388 5.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2610 -134.5256 -137.5609 -1.1648 -0.3716 2.9002

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