GENERAL INFO

Title: 000165420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -951.578064384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1095 -5.1487 1.9090 5.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2594 -117.3351 -105.9102 -6.6314 0.1031 -12.6907

JOB |

Energies

Energy Value Units
SCF Done: -951.578092181 Eh
Zero-point correction 0.289428 Eh
Thermal correction to Energy 0.309322 Eh
Thermal correction to Enthalpy 0.310266 Eh
Thermal correction to Gibbs Free Energy 0.240493 Eh
Sum of electronic and zero-point Energies -951.288664 Eh
Sum of electronic and thermal Energies -951.268771 Eh
Sum of electronic and thermal Enthalpies -951.267826 Eh
Sum of electronic and thermal Free Energies -951.337599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2114 -5.2223 1.5622 5.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4213 -113.4688 -108.2672 -6.8300 -0.9740 -13.0621

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