GENERAL INFO

Title: 000270949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.458782040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3359 4.0256 -0.0677 4.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4624 -70.4928 -82.4343 8.9294 0.2026 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -573.458783694 Eh
Zero-point correction 0.223915 Eh
Thermal correction to Energy 0.236086 Eh
Thermal correction to Enthalpy 0.237030 Eh
Thermal correction to Gibbs Free Energy 0.184272 Eh
Sum of electronic and zero-point Energies -573.234869 Eh
Sum of electronic and thermal Energies -573.222698 Eh
Sum of electronic and thermal Enthalpies -573.221754 Eh
Sum of electronic and thermal Free Energies -573.274512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3212 4.0305 0.0654 4.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7967 -70.0911 -82.4336 -8.6082 0.2242 0.0053

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