GENERAL INFO

Title: 000012866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10472
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: -764.216808465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9723 -2.3445 0.4340 5.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9596 -114.6544 -92.8543 -0.8129 -0.0797 -0.3405

JOB |

Energies

Energy Value Units
SCF Done: -764.216768235 Eh
Zero-point correction 0.287179 Eh
Thermal correction to Energy 0.302424 Eh
Thermal correction to Enthalpy 0.303368 Eh
Thermal correction to Gibbs Free Energy 0.244942 Eh
Sum of electronic and zero-point Energies -763.929589 Eh
Sum of electronic and thermal Energies -763.914344 Eh
Sum of electronic and thermal Enthalpies -763.913400 Eh
Sum of electronic and thermal Free Energies -763.971826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0795 2.1457 0.0721 5.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0855 -114.4585 -92.9722 -1.4543 0.3351 1.4338

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