GENERAL INFO

Title: 000226810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO
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: -985.543462180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7116 -0.2437 -0.7048 1.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6477 -146.7407 -142.3288 -7.2328 1.5471 -3.7884

JOB |

Energies

Energy Value Units
SCF Done: -985.543397033 Eh
Zero-point correction 0.476220 Eh
Thermal correction to Energy 0.501902 Eh
Thermal correction to Enthalpy 0.502846 Eh
Thermal correction to Gibbs Free Energy 0.415101 Eh
Sum of electronic and zero-point Energies -985.067177 Eh
Sum of electronic and thermal Energies -985.041495 Eh
Sum of electronic and thermal Enthalpies -985.040551 Eh
Sum of electronic and thermal Free Energies -985.128296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7255 -0.1163 0.7034 1.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1890 -147.5795 -142.4029 5.8146 1.8168 3.8225

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