GENERAL INFO

Title: 000278464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -870.227318530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9319 -3.6855 -0.0089 4.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0391 -128.6739 -125.2464 16.6000 -1.9051 3.1773

JOB |

Energies

Energy Value Units
SCF Done: -870.227239493 Eh
Zero-point correction 0.439833 Eh
Thermal correction to Energy 0.461885 Eh
Thermal correction to Enthalpy 0.462829 Eh
Thermal correction to Gibbs Free Energy 0.387741 Eh
Sum of electronic and zero-point Energies -869.787407 Eh
Sum of electronic and thermal Energies -869.765354 Eh
Sum of electronic and thermal Enthalpies -869.764410 Eh
Sum of electronic and thermal Free Energies -869.839499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9847 3.6477 0.2710 4.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1531 -128.1324 -125.8154 16.1066 3.3075 -3.7817

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