GENERAL INFO

Title: 000237916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O5
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: -915.717107135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0656 0.2114 5.1959 5.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7584 -103.1131 -104.0868 -6.7457 0.1027 0.1282

JOB |

Energies

Energy Value Units
SCF Done: -915.717109768 Eh
Zero-point correction 0.310751 Eh
Thermal correction to Energy 0.332154 Eh
Thermal correction to Enthalpy 0.333098 Eh
Thermal correction to Gibbs Free Energy 0.258698 Eh
Sum of electronic and zero-point Energies -915.406359 Eh
Sum of electronic and thermal Energies -915.384956 Eh
Sum of electronic and thermal Enthalpies -915.384011 Eh
Sum of electronic and thermal Free Energies -915.458412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0070 -5.2006 5.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0249 -102.8514 -107.5594 6.3946 -0.0468 0.0008

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