GENERAL INFO

Title: 000261248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169366
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: -1161.34450915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9174 -4.6247 -0.1493 6.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7666 -152.4938 -131.3895 -3.6983 -2.1332 0.4539

JOB |

Energies

Energy Value Units
SCF Done: -1161.34448247 Eh
Zero-point correction 0.287713 Eh
Thermal correction to Energy 0.309533 Eh
Thermal correction to Enthalpy 0.310477 Eh
Thermal correction to Gibbs Free Energy 0.234609 Eh
Sum of electronic and zero-point Energies -1161.056770 Eh
Sum of electronic and thermal Energies -1161.034949 Eh
Sum of electronic and thermal Enthalpies -1161.034005 Eh
Sum of electronic and thermal Free Energies -1161.109874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8506 -4.2957 -1.8638 6.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6445 -150.3313 -134.4630 -2.9226 -2.6410 -7.5380

Report data Creative Commons License
This HTML file Creative Commons License