GENERAL INFO

Title: 000026379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4
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: -648.090338844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0186 -0.4210 -0.8640 5.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3923 -81.6449 -94.6543 -0.7771 7.7756 0.1210

JOB |

Energies

Energy Value Units
SCF Done: -648.090327784 Eh
Zero-point correction 0.280417 Eh
Thermal correction to Energy 0.296324 Eh
Thermal correction to Enthalpy 0.297268 Eh
Thermal correction to Gibbs Free Energy 0.234137 Eh
Sum of electronic and zero-point Energies -647.809911 Eh
Sum of electronic and thermal Energies -647.794004 Eh
Sum of electronic and thermal Enthalpies -647.793060 Eh
Sum of electronic and thermal Free Energies -647.856191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0085 0.6677 0.7619 5.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7410 -81.9263 -94.3715 -1.0698 -7.5493 -1.8559

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