GENERAL INFO

Title: 000265701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO6
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: -1161.36679257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3272 6.7275 1.8911 7.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5282 -150.8550 -134.3241 -6.1484 -4.4394 3.1832

JOB |

Energies

Energy Value Units
SCF Done: -1161.36675939 Eh
Zero-point correction 0.289401 Eh
Thermal correction to Energy 0.310666 Eh
Thermal correction to Enthalpy 0.311610 Eh
Thermal correction to Gibbs Free Energy 0.238486 Eh
Sum of electronic and zero-point Energies -1161.077358 Eh
Sum of electronic and thermal Energies -1161.056094 Eh
Sum of electronic and thermal Enthalpies -1161.055149 Eh
Sum of electronic and thermal Free Energies -1161.128273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6370 -6.7361 -1.5928 7.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2400 -149.9112 -134.4895 7.8274 3.9760 4.3629

Report data Creative Commons License
This HTML file Creative Commons License