GENERAL INFO

Title: 000004678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 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: -709.108046847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6788 2.0379 -3.3289 4.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9831 -85.1573 -86.0466 -0.2101 7.9891 -3.3399

JOB |

Energies

Energy Value Units
SCF Done: -709.107998398 Eh
Zero-point correction 0.279871 Eh
Thermal correction to Energy 0.297272 Eh
Thermal correction to Enthalpy 0.298216 Eh
Thermal correction to Gibbs Free Energy 0.232980 Eh
Sum of electronic and zero-point Energies -708.828127 Eh
Sum of electronic and thermal Energies -708.810727 Eh
Sum of electronic and thermal Enthalpies -708.809783 Eh
Sum of electronic and thermal Free Energies -708.875018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6375 -3.2037 2.2600 4.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7849 -82.9733 -88.5625 3.5943 -7.4787 -1.7846

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