GENERAL INFO

Title: 000059477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 2 O 2
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: -689.315470077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3471 -0.1928 0.3710 9.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4463 -74.4856 -84.0812 -4.4127 -4.4645 2.5635

JOB |

Energies

Energy Value Units
SCF Done: -689.315476963 Eh
Zero-point correction 0.289918 Eh
Thermal correction to Energy 0.306988 Eh
Thermal correction to Enthalpy 0.307932 Eh
Thermal correction to Gibbs Free Energy 0.245680 Eh
Sum of electronic and zero-point Energies -689.025559 Eh
Sum of electronic and thermal Energies -689.008489 Eh
Sum of electronic and thermal Enthalpies -689.007545 Eh
Sum of electronic and thermal Free Energies -689.069797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9214 0.3776 -0.3489 8.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7114 -74.9268 -83.9754 3.0642 4.0578 2.7529

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