GENERAL INFO

Title: 000049160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -763.017195246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2908 0.8835 0.1023 1.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4757 -104.8004 -103.3875 2.5781 1.9674 -0.4335

JOB |

Energies

Energy Value Units
SCF Done: -763.017184737 Eh
Zero-point correction 0.259465 Eh
Thermal correction to Energy 0.276680 Eh
Thermal correction to Enthalpy 0.277624 Eh
Thermal correction to Gibbs Free Energy 0.212532 Eh
Sum of electronic and zero-point Energies -762.757719 Eh
Sum of electronic and thermal Energies -762.740505 Eh
Sum of electronic and thermal Enthalpies -762.739561 Eh
Sum of electronic and thermal Free Energies -762.804652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4852 0.5003 0.0748 1.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2110 -102.1394 -103.0067 -6.4995 2.6300 -0.6746

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