GENERAL INFO

Title: 000192185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114708
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: -648.592976993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2176 3.7697 -3.3009 5.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8147 -77.0971 -85.5146 6.7985 0.5216 -1.3320

JOB |

Energies

Energy Value Units
SCF Done: -648.592948868 Eh
Zero-point correction 0.228980 Eh
Thermal correction to Energy 0.243287 Eh
Thermal correction to Enthalpy 0.244231 Eh
Thermal correction to Gibbs Free Energy 0.186776 Eh
Sum of electronic and zero-point Energies -648.363968 Eh
Sum of electronic and thermal Energies -648.349662 Eh
Sum of electronic and thermal Enthalpies -648.348717 Eh
Sum of electronic and thermal Free Energies -648.406173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7518 4.9710 -1.4986 5.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5869 -78.3058 -86.1334 4.1854 -0.1777 1.1022

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