GENERAL INFO

Title: 000020040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1029.66812317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5785 1.7238 2.0972 6.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9015 -149.0856 -126.7716 -4.6355 -5.2358 -3.4208

JOB |

Energies

Energy Value Units
SCF Done: -1029.66803696 Eh
Zero-point correction 0.326793 Eh
Thermal correction to Energy 0.348033 Eh
Thermal correction to Enthalpy 0.348977 Eh
Thermal correction to Gibbs Free Energy 0.272955 Eh
Sum of electronic and zero-point Energies -1029.341244 Eh
Sum of electronic and thermal Energies -1029.320004 Eh
Sum of electronic and thermal Enthalpies -1029.319060 Eh
Sum of electronic and thermal Free Energies -1029.395082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5298 -2.1637 1.7970 6.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9297 -149.8212 -126.2557 -5.7562 4.7716 -0.3021

Report data Creative Commons License
This HTML file Creative Commons License