GENERAL INFO

Title: 000288391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2
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: -880.503227618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7372 -1.3042 -0.0956 2.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5923 -108.1241 -117.1128 -0.0611 1.9351 0.7025

JOB |

Energies

Energy Value Units
SCF Done: -880.503194130 Eh
Zero-point correction 0.331390 Eh
Thermal correction to Energy 0.350351 Eh
Thermal correction to Enthalpy 0.351295 Eh
Thermal correction to Gibbs Free Energy 0.282128 Eh
Sum of electronic and zero-point Energies -880.171804 Eh
Sum of electronic and thermal Energies -880.152843 Eh
Sum of electronic and thermal Enthalpies -880.151899 Eh
Sum of electronic and thermal Free Energies -880.221066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6496 1.4073 -0.1676 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0320 -108.2452 -117.0964 0.5230 -1.9746 -0.9232

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