GENERAL INFO

Title: 000117199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 O 5
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: -915.712889799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7731 -2.7923 -2.1362 4.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9806 -103.3641 -109.4941 7.6617 16.0399 -1.6539

JOB |

Energies

Energy Value Units
SCF Done: -915.712966955 Eh
Zero-point correction 0.311726 Eh
Thermal correction to Energy 0.333164 Eh
Thermal correction to Enthalpy 0.334108 Eh
Thermal correction to Gibbs Free Energy 0.258476 Eh
Sum of electronic and zero-point Energies -915.401241 Eh
Sum of electronic and thermal Energies -915.379803 Eh
Sum of electronic and thermal Enthalpies -915.378859 Eh
Sum of electronic and thermal Free Energies -915.454491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8291 -0.0365 -2.3208 4.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8793 -94.1537 -114.2909 -0.6988 11.6204 8.3934

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