GENERAL INFO

Title: 000294894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO4
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: -707.967051121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5310 1.2400 3.2310 3.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8718 -81.7219 -88.6554 -0.6532 6.5846 -6.3117

JOB |

Energies

Energy Value Units
SCF Done: -707.967034612 Eh
Zero-point correction 0.257089 Eh
Thermal correction to Energy 0.273878 Eh
Thermal correction to Enthalpy 0.274822 Eh
Thermal correction to Gibbs Free Energy 0.210024 Eh
Sum of electronic and zero-point Energies -707.709945 Eh
Sum of electronic and thermal Energies -707.693157 Eh
Sum of electronic and thermal Enthalpies -707.692212 Eh
Sum of electronic and thermal Free Energies -707.757011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5274 1.1406 -3.2681 3.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8418 -81.3989 -88.9984 0.8003 6.6626 6.0721

Report data Creative Commons License
This HTML file Creative Commons License