GENERAL INFO

Title: 000131941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 O 11
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: -1561.56027405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4785 1.2737 -5.1931 5.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9281 -159.5116 -167.3720 -1.1206 -4.4532 0.0804

JOB |

Energies

Energy Value Units
SCF Done: -1561.56025394 Eh
Zero-point correction 0.452789 Eh
Thermal correction to Energy 0.484512 Eh
Thermal correction to Enthalpy 0.485456 Eh
Thermal correction to Gibbs Free Energy 0.390023 Eh
Sum of electronic and zero-point Energies -1561.107465 Eh
Sum of electronic and thermal Energies -1561.075742 Eh
Sum of electronic and thermal Enthalpies -1561.074798 Eh
Sum of electronic and thermal Free Energies -1561.170231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7725 -1.2256 -4.3585 5.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1684 -162.1173 -165.6913 -5.6226 -1.1433 -1.6621

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