GENERAL INFO

Title: 000173662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 5
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: -1028.70544389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3283 3.1299 -2.6249 6.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5979 -119.8536 -132.3729 -11.9925 7.3099 7.9269

JOB |

Energies

Energy Value Units
SCF Done: -1028.70535171 Eh
Zero-point correction 0.312363 Eh
Thermal correction to Energy 0.331531 Eh
Thermal correction to Enthalpy 0.332475 Eh
Thermal correction to Gibbs Free Energy 0.262541 Eh
Sum of electronic and zero-point Energies -1028.392989 Eh
Sum of electronic and thermal Energies -1028.373821 Eh
Sum of electronic and thermal Enthalpies -1028.372877 Eh
Sum of electronic and thermal Free Energies -1028.442811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4016 -2.0188 3.4393 6.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4918 -116.1314 -135.7782 8.4140 -11.4925 1.6044

Report data Creative Commons License
This HTML file Creative Commons License