GENERAL INFO

Title: 000090844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 1 O 2
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: -833.525428367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8856 0.0093 -0.1167 1.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6665 -120.1019 -116.3541 -0.7662 4.4973 -1.0242

JOB |

Energies

Energy Value Units
SCF Done: -833.525279366 Eh
Zero-point correction 0.463970 Eh
Thermal correction to Energy 0.488739 Eh
Thermal correction to Enthalpy 0.489683 Eh
Thermal correction to Gibbs Free Energy 0.406947 Eh
Sum of electronic and zero-point Energies -833.061309 Eh
Sum of electronic and thermal Energies -833.036541 Eh
Sum of electronic and thermal Enthalpies -833.035597 Eh
Sum of electronic and thermal Free Energies -833.118332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8405 -0.4128 0.1121 1.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1927 -120.4219 -116.3367 0.7452 -4.6201 -0.0472

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