GENERAL INFO

Title: 000048467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30314
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: -764.230207405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1879 -0.5265 -0.3122 1.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4554 -99.3867 -103.8269 -5.2975 -3.1488 4.6492

JOB |

Energies

Energy Value Units
SCF Done: -764.230166777 Eh
Zero-point correction 0.282688 Eh
Thermal correction to Energy 0.299927 Eh
Thermal correction to Enthalpy 0.300871 Eh
Thermal correction to Gibbs Free Energy 0.238602 Eh
Sum of electronic and zero-point Energies -763.947479 Eh
Sum of electronic and thermal Energies -763.930240 Eh
Sum of electronic and thermal Enthalpies -763.929296 Eh
Sum of electronic and thermal Free Energies -763.991565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2845 0.3673 0.0074 1.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8481 -94.9053 -106.0957 4.5979 0.9512 2.8378

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