GENERAL INFO

Title: 000155507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 9
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: -1471.28072927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5609 -2.3135 1.2089 2.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0028 -174.5599 -173.8130 -0.0174 11.5291 0.1673

JOB |

Energies

Energy Value Units
SCF Done: -1471.28062130 Eh
Zero-point correction 0.469661 Eh
Thermal correction to Energy 0.500317 Eh
Thermal correction to Enthalpy 0.501261 Eh
Thermal correction to Gibbs Free Energy 0.407828 Eh
Sum of electronic and zero-point Energies -1470.810960 Eh
Sum of electronic and thermal Energies -1470.780304 Eh
Sum of electronic and thermal Enthalpies -1470.779360 Eh
Sum of electronic and thermal Free Energies -1470.872794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2465 -2.3051 -1.3226 2.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7775 -174.1883 -174.1644 -2.6698 10.9124 -1.2930

Report data Creative Commons License
This HTML file Creative Commons License