GENERAL INFO

Title: 000035233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -665.351951696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3375 2.1005 0.3758 2.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8497 -87.1173 -92.5575 -2.1070 -1.0709 0.9001

JOB |

Energies

Energy Value Units
SCF Done: -665.351939336 Eh
Zero-point correction 0.289375 Eh
Thermal correction to Energy 0.306002 Eh
Thermal correction to Enthalpy 0.306947 Eh
Thermal correction to Gibbs Free Energy 0.245110 Eh
Sum of electronic and zero-point Energies -665.062565 Eh
Sum of electronic and thermal Energies -665.045937 Eh
Sum of electronic and thermal Enthalpies -665.044993 Eh
Sum of electronic and thermal Free Energies -665.106829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3480 -2.1038 0.3466 2.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8662 -87.2378 -92.6070 -2.2284 0.8831 -0.7781

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