GENERAL INFO

Title: 000247855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO
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: -871.390722829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2593 -1.6206 -0.4654 2.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3297 -126.5311 -131.1093 -7.7803 -10.6266 -0.0860

JOB |

Energies

Energy Value Units
SCF Done: -871.390714661 Eh
Zero-point correction 0.465540 Eh
Thermal correction to Energy 0.485469 Eh
Thermal correction to Enthalpy 0.486414 Eh
Thermal correction to Gibbs Free Energy 0.419779 Eh
Sum of electronic and zero-point Energies -870.925175 Eh
Sum of electronic and thermal Energies -870.905245 Eh
Sum of electronic and thermal Enthalpies -870.904301 Eh
Sum of electronic and thermal Free Energies -870.970935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2411 -1.6175 -0.5205 2.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0602 -126.7565 -131.2434 -7.5736 -10.8420 -0.0880

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