GENERAL INFO

Title: 000049178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -764.228606878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0064 0.1126 -1.5675 1.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7732 -104.4832 -98.4483 3.3208 3.5539 2.0117

JOB |

Energies

Energy Value Units
SCF Done: -764.228564528 Eh
Zero-point correction 0.282437 Eh
Thermal correction to Energy 0.300011 Eh
Thermal correction to Enthalpy 0.300955 Eh
Thermal correction to Gibbs Free Energy 0.237804 Eh
Sum of electronic and zero-point Energies -763.946127 Eh
Sum of electronic and thermal Energies -763.928553 Eh
Sum of electronic and thermal Enthalpies -763.927609 Eh
Sum of electronic and thermal Free Energies -763.990761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9873 -0.5769 -1.4746 1.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5434 -102.0036 -101.4431 4.1933 1.7842 3.6530

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