GENERAL INFO

Title: 000234321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO5
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: -973.371083133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0627 -0.7890 0.0592 0.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3324 -114.8483 -116.0695 -10.9541 0.1456 -5.8768

JOB |

Energies

Energy Value Units
SCF Done: -973.371039864 Eh
Zero-point correction 0.290675 Eh
Thermal correction to Energy 0.311317 Eh
Thermal correction to Enthalpy 0.312261 Eh
Thermal correction to Gibbs Free Energy 0.238014 Eh
Sum of electronic and zero-point Energies -973.080365 Eh
Sum of electronic and thermal Energies -973.059723 Eh
Sum of electronic and thermal Enthalpies -973.058779 Eh
Sum of electronic and thermal Free Energies -973.133026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0135 0.7770 0.1612 0.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6022 -118.3391 -114.3727 -7.2963 -3.4274 5.8008

Report data Creative Commons License
This HTML file Creative Commons License