GENERAL INFO

Title: 000176800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 3
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: -841.382211246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4896 1.7775 -0.8950 2.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1981 -93.8461 -100.9583 -0.7784 1.6867 -8.3195

JOB |

Energies

Energy Value Units
SCF Done: -841.382179566 Eh
Zero-point correction 0.312936 Eh
Thermal correction to Energy 0.333286 Eh
Thermal correction to Enthalpy 0.334230 Eh
Thermal correction to Gibbs Free Energy 0.262144 Eh
Sum of electronic and zero-point Energies -841.069243 Eh
Sum of electronic and thermal Energies -841.048893 Eh
Sum of electronic and thermal Enthalpies -841.047949 Eh
Sum of electronic and thermal Free Energies -841.120035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 -2.0466 -0.1586 2.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3387 -89.5436 -105.7758 -0.9323 -0.3746 3.1239

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