GENERAL INFO

Title: 000178089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 1 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: -1022.65058129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5482 -1.3196 0.8575 2.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1429 -141.7680 -140.8458 5.4445 -0.2885 3.1892

JOB |

Energies

Energy Value Units
SCF Done: -1022.65053434 Eh
Zero-point correction 0.474473 Eh
Thermal correction to Energy 0.500510 Eh
Thermal correction to Enthalpy 0.501454 Eh
Thermal correction to Gibbs Free Energy 0.412955 Eh
Sum of electronic and zero-point Energies -1022.176061 Eh
Sum of electronic and thermal Energies -1022.150024 Eh
Sum of electronic and thermal Enthalpies -1022.149080 Eh
Sum of electronic and thermal Free Energies -1022.237579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7646 -1.1365 0.6841 2.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4945 -144.2678 -140.0127 4.2062 1.0131 2.8390

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