GENERAL INFO

Title: 000225945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO5
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: -898.466674358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3064 -3.3899 2.8762 4.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1603 -111.0385 -107.3324 9.2700 5.7498 4.0822

JOB |

Energies

Energy Value Units
SCF Done: -898.466656527 Eh
Zero-point correction 0.302732 Eh
Thermal correction to Energy 0.322652 Eh
Thermal correction to Enthalpy 0.323596 Eh
Thermal correction to Gibbs Free Energy 0.250730 Eh
Sum of electronic and zero-point Energies -898.163924 Eh
Sum of electronic and thermal Energies -898.144005 Eh
Sum of electronic and thermal Enthalpies -898.143061 Eh
Sum of electronic and thermal Free Energies -898.215927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3981 2.8481 -3.1299 4.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2439 -115.4203 -108.5136 0.8656 -7.6754 2.4154

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