GENERAL INFO

Title: 000100273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 12
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: -1478.36251322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2078 -3.1550 2.2069 3.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.5502 -139.1461 -157.4475 -6.3683 -4.0120 3.0813

JOB |

Energies

Energy Value Units
SCF Done: -1478.36255833 Eh
Zero-point correction 0.322779 Eh
Thermal correction to Energy 0.350470 Eh
Thermal correction to Enthalpy 0.351414 Eh
Thermal correction to Gibbs Free Energy 0.256874 Eh
Sum of electronic and zero-point Energies -1478.039780 Eh
Sum of electronic and thermal Energies -1478.012088 Eh
Sum of electronic and thermal Enthalpies -1478.011144 Eh
Sum of electronic and thermal Free Energies -1478.105684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2233 3.3453 -1.9043 3.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7176 -140.0700 -156.5081 5.4002 3.0373 4.7908

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