GENERAL INFO

Title: 000279669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175230
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: -573.436960439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0600 -1.5843 1.1650 6.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9912 -77.2680 -72.4854 2.8048 -0.9541 -3.8231

JOB |

Energies

Energy Value Units
SCF Done: -573.436954771 Eh
Zero-point correction 0.223931 Eh
Thermal correction to Energy 0.237230 Eh
Thermal correction to Enthalpy 0.238174 Eh
Thermal correction to Gibbs Free Energy 0.182040 Eh
Sum of electronic and zero-point Energies -573.213024 Eh
Sum of electronic and thermal Energies -573.199725 Eh
Sum of electronic and thermal Enthalpies -573.198780 Eh
Sum of electronic and thermal Free Energies -573.254915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9543 -2.0163 1.0378 6.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7011 -70.1153 -79.4246 -1.6337 2.2608 1.4156

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