GENERAL INFO

Title: 000066901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 2
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: -648.582119794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8078 4.5711 -1.1327 5.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7155 -77.7197 -88.4839 -3.7107 7.4133 -0.6092

JOB |

Energies

Energy Value Units
SCF Done: -648.582104918 Eh
Zero-point correction 0.228370 Eh
Thermal correction to Energy 0.242921 Eh
Thermal correction to Enthalpy 0.243865 Eh
Thermal correction to Gibbs Free Energy 0.186018 Eh
Sum of electronic and zero-point Energies -648.353735 Eh
Sum of electronic and thermal Energies -648.339184 Eh
Sum of electronic and thermal Enthalpies -648.338240 Eh
Sum of electronic and thermal Free Energies -648.396087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7494 4.5646 1.2453 5.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8519 -78.0284 -88.4026 3.1779 8.1888 0.2861

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