GENERAL INFO

Title: 000157281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -690.176692798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7784 -5.7377 -1.5600 5.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0204 -90.4506 -93.0215 2.0340 5.8282 0.6084

JOB |

Energies

Energy Value Units
SCF Done: -690.176671177 Eh
Zero-point correction 0.297963 Eh
Thermal correction to Energy 0.316316 Eh
Thermal correction to Enthalpy 0.317261 Eh
Thermal correction to Gibbs Free Energy 0.250971 Eh
Sum of electronic and zero-point Energies -689.878708 Eh
Sum of electronic and thermal Energies -689.860355 Eh
Sum of electronic and thermal Enthalpies -689.859411 Eh
Sum of electronic and thermal Free Energies -689.925701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6798 -5.7743 -1.4686 5.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9448 -90.6133 -93.2963 2.1065 5.7176 0.4467

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