GENERAL INFO

Title: 000262645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H37NO2
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: -950.104162041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5697 -1.3401 -2.1211 4.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7682 -135.1364 -140.6184 7.1537 5.4238 2.4984

JOB |

Energies

Energy Value Units
SCF Done: -950.104172667 Eh
Zero-point correction 0.531606 Eh
Thermal correction to Energy 0.557488 Eh
Thermal correction to Enthalpy 0.558432 Eh
Thermal correction to Gibbs Free Energy 0.475670 Eh
Sum of electronic and zero-point Energies -949.572567 Eh
Sum of electronic and thermal Energies -949.546684 Eh
Sum of electronic and thermal Enthalpies -949.545740 Eh
Sum of electronic and thermal Free Energies -949.628502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5362 1.4081 2.1334 4.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9821 -135.3549 -140.7866 -7.6188 -5.6992 2.2906

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