GENERAL INFO

Title: 000025383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 6
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: -1049.67619027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3073 -1.3759 0.7004 4.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3335 -136.9637 -122.8985 -20.5267 -7.7010 5.3983

JOB |

Energies

Energy Value Units
SCF Done: -1049.67622828 Eh
Zero-point correction 0.319194 Eh
Thermal correction to Energy 0.339959 Eh
Thermal correction to Enthalpy 0.340903 Eh
Thermal correction to Gibbs Free Energy 0.269089 Eh
Sum of electronic and zero-point Energies -1049.357034 Eh
Sum of electronic and thermal Energies -1049.336270 Eh
Sum of electronic and thermal Enthalpies -1049.335325 Eh
Sum of electronic and thermal Free Energies -1049.407139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1694 -1.7717 -0.6448 4.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2653 -133.7289 -122.5916 18.5426 -8.1542 -5.7619

Report data Creative Commons License
This HTML file Creative Commons License