GENERAL INFO

Title: 000182186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118339
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: -764.163569389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3027 -3.4053 1.2817 3.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7761 -95.4155 -95.3634 -12.4139 6.8810 -10.3946

JOB |

Energies

Energy Value Units
SCF Done: -764.163518106 Eh
Zero-point correction 0.281802 Eh
Thermal correction to Energy 0.299565 Eh
Thermal correction to Enthalpy 0.300509 Eh
Thermal correction to Gibbs Free Energy 0.234604 Eh
Sum of electronic and zero-point Energies -763.881716 Eh
Sum of electronic and thermal Energies -763.863954 Eh
Sum of electronic and thermal Enthalpies -763.863009 Eh
Sum of electronic and thermal Free Energies -763.928914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5169 3.2319 1.4806 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6116 -95.4180 -94.3594 -11.2694 -7.1999 10.5631

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