GENERAL INFO

Title: 000117203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 2 O 4
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: -919.036778435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0781 0.2631 0.2127 0.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6464 -106.7719 -119.0846 4.5167 -12.9892 14.2820

JOB |

Energies

Energy Value Units
SCF Done: -919.036637742 Eh
Zero-point correction 0.362378 Eh
Thermal correction to Energy 0.385064 Eh
Thermal correction to Enthalpy 0.386008 Eh
Thermal correction to Gibbs Free Energy 0.305395 Eh
Sum of electronic and zero-point Energies -918.674259 Eh
Sum of electronic and thermal Energies -918.651574 Eh
Sum of electronic and thermal Enthalpies -918.650630 Eh
Sum of electronic and thermal Free Energies -918.731242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0303 -0.2852 0.1969 0.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6028 -106.7183 -121.1877 3.9101 10.1903 -15.8027

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