GENERAL INFO

Title: 000253194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO6
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: -973.610777590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8885 -1.6831 3.8100 4.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4213 -103.6018 -126.1724 1.3689 8.8319 2.0389

JOB |

Energies

Energy Value Units
SCF Done: -973.610750157 Eh
Zero-point correction 0.303247 Eh
Thermal correction to Energy 0.325719 Eh
Thermal correction to Enthalpy 0.326663 Eh
Thermal correction to Gibbs Free Energy 0.246705 Eh
Sum of electronic and zero-point Energies -973.307503 Eh
Sum of electronic and thermal Energies -973.285031 Eh
Sum of electronic and thermal Enthalpies -973.284087 Eh
Sum of electronic and thermal Free Energies -973.364045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5219 1.7756 -3.5596 4.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6665 -103.6682 -124.2371 1.3661 -11.1557 1.6623

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