GENERAL INFO

Title: 000266041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO3
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: -935.991083720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7374 -5.7936 0.9245 5.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2342 -110.7732 -125.2631 -13.2999 0.0825 -1.6799

JOB |

Energies

Energy Value Units
SCF Done: -935.991063090 Eh
Zero-point correction 0.278263 Eh
Thermal correction to Energy 0.296002 Eh
Thermal correction to Enthalpy 0.296946 Eh
Thermal correction to Gibbs Free Energy 0.233322 Eh
Sum of electronic and zero-point Energies -935.712800 Eh
Sum of electronic and thermal Energies -935.695061 Eh
Sum of electronic and thermal Enthalpies -935.694117 Eh
Sum of electronic and thermal Free Energies -935.757741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3910 5.8671 0.6259 5.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1982 -112.8759 -125.2936 -14.1306 1.8812 -0.4580

Report data Creative Commons License
This HTML file Creative Commons License