GENERAL INFO

Title: 000000720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 O 7
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: -1105.16593192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2999 -0.1212 0.5490 3.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2015 -145.3670 -122.0407 15.2319 1.2250 0.9732

JOB |

Energies

Energy Value Units
SCF Done: -1105.16577472 Eh
Zero-point correction 0.348361 Eh
Thermal correction to Energy 0.371514 Eh
Thermal correction to Enthalpy 0.372459 Eh
Thermal correction to Gibbs Free Energy 0.292837 Eh
Sum of electronic and zero-point Energies -1104.817414 Eh
Sum of electronic and thermal Energies -1104.794260 Eh
Sum of electronic and thermal Enthalpies -1104.793316 Eh
Sum of electronic and thermal Free Energies -1104.872938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3071 0.3063 0.4205 3.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2614 -145.3533 -122.9411 14.2794 -4.4741 4.4473

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