GENERAL INFO

Title: 000068508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 3 O 1
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: -706.351238339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7042 -0.6727 -0.2085 2.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9961 -66.8906 -90.9943 -3.2948 2.0802 -9.3348

JOB |

Energies

Energy Value Units
SCF Done: -706.351257359 Eh
Zero-point correction 0.284920 Eh
Thermal correction to Energy 0.302204 Eh
Thermal correction to Enthalpy 0.303148 Eh
Thermal correction to Gibbs Free Energy 0.239796 Eh
Sum of electronic and zero-point Energies -706.066337 Eh
Sum of electronic and thermal Energies -706.049054 Eh
Sum of electronic and thermal Enthalpies -706.048109 Eh
Sum of electronic and thermal Free Energies -706.111461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3194 0.5025 0.0338 2.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6569 -64.6741 -94.0020 2.9033 0.7923 2.5764

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