GENERAL INFO

Title: 000295987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2O6
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: -1301.24976383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7919 -2.7013 4.3667 5.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3354 -153.7449 -169.9916 9.1534 -13.2377 6.5990

JOB |

Energies

Energy Value Units
SCF Done: -1301.24973996 Eh
Zero-point correction 0.473219 Eh
Thermal correction to Energy 0.502565 Eh
Thermal correction to Enthalpy 0.503509 Eh
Thermal correction to Gibbs Free Energy 0.413487 Eh
Sum of electronic and zero-point Energies -1300.776521 Eh
Sum of electronic and thermal Energies -1300.747175 Eh
Sum of electronic and thermal Enthalpies -1300.746231 Eh
Sum of electronic and thermal Free Energies -1300.836253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 -2.4574 4.4653 5.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8341 -153.1709 -169.3542 8.8652 -14.9049 5.3729

Report data Creative Commons License
This HTML file Creative Commons License