GENERAL INFO

Title: 000020442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 8
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: -1139.90019500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1119 0.4725 0.4637 1.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9688 -104.1823 -126.8724 4.8729 -7.7724 4.4819

JOB |

Energies

Energy Value Units
SCF Done: -1139.90021682 Eh
Zero-point correction 0.299269 Eh
Thermal correction to Energy 0.322859 Eh
Thermal correction to Enthalpy 0.323803 Eh
Thermal correction to Gibbs Free Energy 0.241201 Eh
Sum of electronic and zero-point Energies -1139.600948 Eh
Sum of electronic and thermal Energies -1139.577358 Eh
Sum of electronic and thermal Enthalpies -1139.576414 Eh
Sum of electronic and thermal Free Energies -1139.659016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0522 -0.5331 -0.5332 1.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3891 -104.1375 -126.3489 -3.9880 7.7132 5.8376

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