GENERAL INFO

Title: 000289858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO3
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: -974.114636335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1901 5.8022 -1.7890 6.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9301 -114.8644 -130.6552 4.3078 -0.8225 0.8169

JOB |

Energies

Energy Value Units
SCF Done: -974.114651997 Eh
Zero-point correction 0.286027 Eh
Thermal correction to Energy 0.304894 Eh
Thermal correction to Enthalpy 0.305838 Eh
Thermal correction to Gibbs Free Energy 0.237633 Eh
Sum of electronic and zero-point Energies -973.828625 Eh
Sum of electronic and thermal Energies -973.809758 Eh
Sum of electronic and thermal Enthalpies -973.808814 Eh
Sum of electronic and thermal Free Energies -973.877019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7306 -5.7051 1.9550 6.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4641 -112.8876 -131.2292 -6.0786 -1.0834 1.8038

Report data Creative Commons License
This HTML file Creative Commons License