GENERAL INFO

Title: 000267521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO4
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: -1012.29823241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3624 5.0093 -0.2234 8.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0586 -133.0293 -128.6978 -16.8320 6.7206 -3.9314

JOB |

Energies

Energy Value Units
SCF Done: -1012.29825433 Eh
Zero-point correction 0.304203 Eh
Thermal correction to Energy 0.324901 Eh
Thermal correction to Enthalpy 0.325845 Eh
Thermal correction to Gibbs Free Energy 0.249827 Eh
Sum of electronic and zero-point Energies -1011.994052 Eh
Sum of electronic and thermal Energies -1011.973353 Eh
Sum of electronic and thermal Enthalpies -1011.972409 Eh
Sum of electronic and thermal Free Energies -1012.048427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0946 -5.3363 0.0630 8.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9034 -134.1850 -129.7651 16.1551 -5.4893 -3.4341

Report data Creative Commons License
This HTML file Creative Commons License