GENERAL INFO

Title: 000044540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -613.061324442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8385 -3.1966 -0.0047 10.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9935 -70.8783 -80.1478 -16.4291 -0.0068 0.0417

JOB |

Energies

Energy Value Units
SCF Done: -613.061325924 Eh
Zero-point correction 0.265357 Eh
Thermal correction to Energy 0.279270 Eh
Thermal correction to Enthalpy 0.280214 Eh
Thermal correction to Gibbs Free Energy 0.224813 Eh
Sum of electronic and zero-point Energies -612.795969 Eh
Sum of electronic and thermal Energies -612.782056 Eh
Sum of electronic and thermal Enthalpies -612.781112 Eh
Sum of electronic and thermal Free Energies -612.836513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4205 3.3683 0.0103 10.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9453 -71.3679 -80.1480 -15.7210 -0.0451 -0.0084

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