GENERAL INFO

Title: 000168209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1102.82841077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2757 2.3414 4.2031 4.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0524 -129.3267 -127.9756 9.0036 2.7606 -2.7491

JOB |

Energies

Energy Value Units
SCF Done: -1102.82831644 Eh
Zero-point correction 0.305970 Eh
Thermal correction to Energy 0.327423 Eh
Thermal correction to Enthalpy 0.328367 Eh
Thermal correction to Gibbs Free Energy 0.255146 Eh
Sum of electronic and zero-point Energies -1102.522346 Eh
Sum of electronic and thermal Energies -1102.500894 Eh
Sum of electronic and thermal Enthalpies -1102.499950 Eh
Sum of electronic and thermal Free Energies -1102.573171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2298 -1.9762 -4.3896 4.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2880 -129.7931 -128.3664 -9.5726 -2.2933 -2.5786

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