GENERAL INFO

Title: 000033889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5
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: -704.625350411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0664 2.3876 -0.0347 2.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2685 -95.2894 -98.9362 5.0898 3.3736 0.2473

JOB |

Energies

Energy Value Units
SCF Done: -704.625290004 Eh
Zero-point correction 0.317662 Eh
Thermal correction to Energy 0.336310 Eh
Thermal correction to Enthalpy 0.337255 Eh
Thermal correction to Gibbs Free Energy 0.268899 Eh
Sum of electronic and zero-point Energies -704.307628 Eh
Sum of electronic and thermal Energies -704.288980 Eh
Sum of electronic and thermal Enthalpies -704.288035 Eh
Sum of electronic and thermal Free Energies -704.356391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3032 2.2471 -0.3022 2.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3690 -94.4367 -99.2617 6.4129 1.8283 -0.3573

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