GENERAL INFO

Title: 000020146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -883.822003442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1875 2.7708 1.1318 2.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7539 -121.7755 -129.9995 -14.9765 -6.3939 -3.2167

JOB |

Energies

Energy Value Units
SCF Done: -883.822025895 Eh
Zero-point correction 0.387236 Eh
Thermal correction to Energy 0.405379 Eh
Thermal correction to Enthalpy 0.406324 Eh
Thermal correction to Gibbs Free Energy 0.339949 Eh
Sum of electronic and zero-point Energies -883.434789 Eh
Sum of electronic and thermal Energies -883.416646 Eh
Sum of electronic and thermal Enthalpies -883.415702 Eh
Sum of electronic and thermal Free Energies -883.482076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1930 -2.8039 1.0455 2.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7392 -122.1406 -129.7917 -14.9079 5.7625 3.4984

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