GENERAL INFO

Title: 000153695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -574.632735118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2668 0.1955 0.0517 0.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8047 -67.6025 -84.7943 -2.2863 -0.6333 2.3216

JOB |

Energies

Energy Value Units
SCF Done: -574.632761319 Eh
Zero-point correction 0.246344 Eh
Thermal correction to Energy 0.261015 Eh
Thermal correction to Enthalpy 0.261959 Eh
Thermal correction to Gibbs Free Energy 0.204749 Eh
Sum of electronic and zero-point Energies -574.386417 Eh
Sum of electronic and thermal Energies -574.371747 Eh
Sum of electronic and thermal Enthalpies -574.370802 Eh
Sum of electronic and thermal Free Energies -574.428012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2724 0.1928 -0.0242 0.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5996 -67.4431 -85.1005 2.1143 -0.1682 -0.0586

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