GENERAL INFO

Title: 000234816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO
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: -866.632093763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2101 -1.2258 2.6677 3.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6685 -119.4852 -132.4064 -5.0203 1.2138 2.2029

JOB |

Energies

Energy Value Units
SCF Done: -866.632118822 Eh
Zero-point correction 0.375604 Eh
Thermal correction to Energy 0.393648 Eh
Thermal correction to Enthalpy 0.394592 Eh
Thermal correction to Gibbs Free Energy 0.328510 Eh
Sum of electronic and zero-point Energies -866.256515 Eh
Sum of electronic and thermal Energies -866.238471 Eh
Sum of electronic and thermal Enthalpies -866.237527 Eh
Sum of electronic and thermal Free Energies -866.303608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2172 1.7868 2.3257 3.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8677 -121.4668 -130.7600 -4.2417 0.0030 -4.8229

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