GENERAL INFO

Title: 000090688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.472163082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8082 2.1140 -2.5766 4.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1158 -65.6491 -78.1416 6.5993 -4.9796 -1.5779

JOB |

Energies

Energy Value Units
SCF Done: -573.472162115 Eh
Zero-point correction 0.224793 Eh
Thermal correction to Energy 0.238421 Eh
Thermal correction to Enthalpy 0.239366 Eh
Thermal correction to Gibbs Free Energy 0.181958 Eh
Sum of electronic and zero-point Energies -573.247370 Eh
Sum of electronic and thermal Energies -573.233741 Eh
Sum of electronic and thermal Enthalpies -573.232797 Eh
Sum of electronic and thermal Free Energies -573.290204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8894 1.9900 -2.5855 4.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0191 -65.3065 -78.3630 5.4545 -4.7911 -1.5962

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