GENERAL INFO

Title: 000074751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 N 1 O 1
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: -796.487914144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6176 -3.1077 -1.4974 3.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4864 -127.2577 -119.6718 -29.9773 -13.5634 -0.9739

JOB |

Energies

Energy Value Units
SCF Done: -796.487908367 Eh
Zero-point correction 0.467857 Eh
Thermal correction to Energy 0.492253 Eh
Thermal correction to Enthalpy 0.493197 Eh
Thermal correction to Gibbs Free Energy 0.408273 Eh
Sum of electronic and zero-point Energies -796.020051 Eh
Sum of electronic and thermal Energies -795.995656 Eh
Sum of electronic and thermal Enthalpies -795.994711 Eh
Sum of electronic and thermal Free Energies -796.079636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6198 -3.3265 0.9089 3.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3568 -127.4018 -119.4283 32.7949 -8.0024 -0.6958

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