GENERAL INFO

Title: 000272826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170937
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: -1012.38512746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7675 1.3988 -2.8304 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4655 -115.7885 -131.8479 0.8194 -8.6279 -2.0311

JOB |

Energies

Energy Value Units
SCF Done: -1012.38513575 Eh
Zero-point correction 0.305758 Eh
Thermal correction to Energy 0.326085 Eh
Thermal correction to Enthalpy 0.327029 Eh
Thermal correction to Gibbs Free Energy 0.251264 Eh
Sum of electronic and zero-point Energies -1012.079378 Eh
Sum of electronic and thermal Energies -1012.059051 Eh
Sum of electronic and thermal Enthalpies -1012.058106 Eh
Sum of electronic and thermal Free Energies -1012.133872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9686 -0.6937 -2.8860 4.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9351 -123.1096 -124.5801 -5.3637 -5.9448 -8.7080

Report data Creative Commons License
This HTML file Creative Commons License