GENERAL INFO

Title: 000045899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1040.83718078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0763 2.9374 -1.3811 3.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1390 -154.9097 -153.4749 -0.6693 10.4240 7.1585

JOB |

Energies

Energy Value Units
SCF Done: -1040.83718269 Eh
Zero-point correction 0.492575 Eh
Thermal correction to Energy 0.519885 Eh
Thermal correction to Enthalpy 0.520829 Eh
Thermal correction to Gibbs Free Energy 0.431204 Eh
Sum of electronic and zero-point Energies -1040.344608 Eh
Sum of electronic and thermal Energies -1040.317298 Eh
Sum of electronic and thermal Enthalpies -1040.316354 Eh
Sum of electronic and thermal Free Energies -1040.405979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0640 3.0459 1.1220 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2255 -157.1312 -152.3918 1.0129 10.2900 -7.5186

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