GENERAL INFO

Title: 000157164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -1298.86700071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0608 1.8176 0.3162 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4236 -160.0458 -163.8251 -9.9898 -1.7644 -1.2105

JOB |

Energies

Energy Value Units
SCF Done: -1298.86694082 Eh
Zero-point correction 0.430004 Eh
Thermal correction to Energy 0.458098 Eh
Thermal correction to Enthalpy 0.459042 Eh
Thermal correction to Gibbs Free Energy 0.367291 Eh
Sum of electronic and zero-point Energies -1298.436937 Eh
Sum of electronic and thermal Energies -1298.408843 Eh
Sum of electronic and thermal Enthalpies -1298.407899 Eh
Sum of electronic and thermal Free Energies -1298.499650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9957 1.8477 -0.7151 4.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8456 -160.3312 -164.3813 9.1801 -2.0589 1.1767

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