GENERAL INFO

Title: 000066387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 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: -868.991706701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6733 1.4946 -1.3505 2.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4450 -118.9229 -126.5525 3.3943 -4.3435 -3.7484

JOB |

Energies

Energy Value Units
SCF Done: -868.991682183 Eh
Zero-point correction 0.415461 Eh
Thermal correction to Energy 0.436486 Eh
Thermal correction to Enthalpy 0.437431 Eh
Thermal correction to Gibbs Free Energy 0.366667 Eh
Sum of electronic and zero-point Energies -868.576221 Eh
Sum of electronic and thermal Energies -868.555196 Eh
Sum of electronic and thermal Enthalpies -868.554252 Eh
Sum of electronic and thermal Free Energies -868.625015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6800 -1.5099 1.3302 2.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5467 -118.6648 -126.7774 -3.5163 4.3240 -3.6424

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