GENERAL INFO

Title: 000265618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N10
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: -976.314538811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1472 -2.9769 -0.6255 3.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6799 -108.9758 -111.5324 -2.8930 2.4507 3.8161

JOB |

Energies

Energy Value Units
SCF Done: -976.314510820 Eh
Zero-point correction 0.315807 Eh
Thermal correction to Energy 0.335625 Eh
Thermal correction to Enthalpy 0.336569 Eh
Thermal correction to Gibbs Free Energy 0.267199 Eh
Sum of electronic and zero-point Energies -975.998703 Eh
Sum of electronic and thermal Energies -975.978886 Eh
Sum of electronic and thermal Enthalpies -975.977942 Eh
Sum of electronic and thermal Free Energies -976.047312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7464 -2.9366 -0.3076 3.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5822 -107.4672 -112.1935 -1.0222 3.2807 2.7533

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