GENERAL INFO

Title: 000213810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H31NO2
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: -908.447785348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3414 1.4566 0.2239 1.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8881 -121.1363 -132.6001 8.7906 0.1667 5.4804

JOB |

Energies

Energy Value Units
SCF Done: -908.447754770 Eh
Zero-point correction 0.456170 Eh
Thermal correction to Energy 0.481293 Eh
Thermal correction to Enthalpy 0.482237 Eh
Thermal correction to Gibbs Free Energy 0.393647 Eh
Sum of electronic and zero-point Energies -907.991585 Eh
Sum of electronic and thermal Energies -907.966461 Eh
Sum of electronic and thermal Enthalpies -907.965517 Eh
Sum of electronic and thermal Free Energies -908.054108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3612 1.4509 -0.1134 1.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2407 -120.1411 -133.3556 -8.8282 -0.4283 -4.5122

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