GENERAL INFO

Title: 000061911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -1030.94730553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8181 -0.7049 -1.5198 3.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2001 -127.1613 -138.0594 -12.8527 -0.0961 -4.8689

JOB |

Energies

Energy Value Units
SCF Done: -1030.94732852 Eh
Zero-point correction 0.350145 Eh
Thermal correction to Energy 0.373053 Eh
Thermal correction to Enthalpy 0.373997 Eh
Thermal correction to Gibbs Free Energy 0.294731 Eh
Sum of electronic and zero-point Energies -1030.597183 Eh
Sum of electronic and thermal Energies -1030.574275 Eh
Sum of electronic and thermal Enthalpies -1030.573331 Eh
Sum of electronic and thermal Free Energies -1030.652597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7875 -1.5534 -0.7484 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6932 -134.2878 -135.2330 -9.9089 0.1708 -4.7548

Report data Creative Commons License
This HTML file Creative Commons License