GENERAL INFO

Title: 000280111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174919
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: -1012.13197087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9002 -3.7995 -0.7991 4.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3216 -121.7393 -139.0775 -1.5697 -3.0409 0.1048

JOB |

Energies

Energy Value Units
SCF Done: -1012.13195124 Eh
Zero-point correction 0.290291 Eh
Thermal correction to Energy 0.309747 Eh
Thermal correction to Enthalpy 0.310691 Eh
Thermal correction to Gibbs Free Energy 0.239261 Eh
Sum of electronic and zero-point Energies -1011.841661 Eh
Sum of electronic and thermal Energies -1011.822204 Eh
Sum of electronic and thermal Enthalpies -1011.821260 Eh
Sum of electronic and thermal Free Energies -1011.892690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8497 3.7785 -0.9947 4.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3143 -122.2820 -138.8922 -1.2321 3.2196 -1.1186

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