GENERAL INFO

Title: 000259171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160431
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: -1012.16192158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4029 0.7600 1.5738 3.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3505 -127.8461 -133.3267 -14.2568 -3.9983 -2.6086

JOB |

Energies

Energy Value Units
SCF Done: -1012.16186517 Eh
Zero-point correction 0.293935 Eh
Thermal correction to Energy 0.312006 Eh
Thermal correction to Enthalpy 0.312950 Eh
Thermal correction to Gibbs Free Energy 0.245782 Eh
Sum of electronic and zero-point Energies -1011.867930 Eh
Sum of electronic and thermal Energies -1011.849859 Eh
Sum of electronic and thermal Enthalpies -1011.848915 Eh
Sum of electronic and thermal Free Energies -1011.916084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4241 -1.0152 1.3699 3.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0034 -129.2153 -132.4796 -14.7709 1.9721 2.8038

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