GENERAL INFO

Title: 000288625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3
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: -897.964534086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4257 0.0457 -1.4909 4.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4875 -110.3357 -116.1299 13.4889 4.8596 3.4235

JOB |

Energies

Energy Value Units
SCF Done: -897.964542650 Eh
Zero-point correction 0.273534 Eh
Thermal correction to Energy 0.291193 Eh
Thermal correction to Enthalpy 0.292137 Eh
Thermal correction to Gibbs Free Energy 0.226047 Eh
Sum of electronic and zero-point Energies -897.691009 Eh
Sum of electronic and thermal Energies -897.673350 Eh
Sum of electronic and thermal Enthalpies -897.672406 Eh
Sum of electronic and thermal Free Energies -897.738496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4209 -0.5838 1.3855 4.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5406 -108.0501 -117.7676 -13.8808 -0.0616 -0.6673

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