GENERAL INFO

Title: 000002965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.719215188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1495 6.2860 -1.4899 12.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2349 -52.4594 -73.9947 -22.7298 6.8409 -2.2317

JOB |

Energies

Energy Value Units
SCF Done: -552.719222661 Eh
Zero-point correction 0.228635 Eh
Thermal correction to Energy 0.240090 Eh
Thermal correction to Enthalpy 0.241034 Eh
Thermal correction to Gibbs Free Energy 0.190023 Eh
Sum of electronic and zero-point Energies -552.490588 Eh
Sum of electronic and thermal Energies -552.479133 Eh
Sum of electronic and thermal Enthalpies -552.478189 Eh
Sum of electronic and thermal Free Energies -552.529200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6220 -5.8376 -1.4672 11.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8493 -54.1242 -74.0324 -20.5770 -6.5227 1.9152

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