GENERAL INFO

Title: 000171191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -843.691716995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0002 2.0942 2.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8978 -136.4146 -109.6480 9.2865 -0.0015 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -843.691681090 Eh
Zero-point correction 0.355539 Eh
Thermal correction to Energy 0.371276 Eh
Thermal correction to Enthalpy 0.372220 Eh
Thermal correction to Gibbs Free Energy 0.313220 Eh
Sum of electronic and zero-point Energies -843.336142 Eh
Sum of electronic and thermal Energies -843.320406 Eh
Sum of electronic and thermal Enthalpies -843.319461 Eh
Sum of electronic and thermal Free Energies -843.378461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0002 2.0941 2.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4752 -136.8383 -109.4648 8.3023 0.0015 -0.0035

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