GENERAL INFO

Title: 000064166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -613.931870584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 -4.1199 -0.0025 4.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7918 -83.3137 -86.0980 -12.8416 0.0034 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -613.931892381 Eh
Zero-point correction 0.280750 Eh
Thermal correction to Energy 0.292905 Eh
Thermal correction to Enthalpy 0.293849 Eh
Thermal correction to Gibbs Free Energy 0.243390 Eh
Sum of electronic and zero-point Energies -613.651143 Eh
Sum of electronic and thermal Energies -613.638987 Eh
Sum of electronic and thermal Enthalpies -613.638043 Eh
Sum of electronic and thermal Free Energies -613.688503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0879 4.1192 -0.0011 4.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0450 -84.1849 -86.0979 12.4641 -0.0073 -0.0024

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