GENERAL INFO

Title: 000108487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 N 1 O 3
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: -909.876769399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3209 2.6986 -2.9319 3.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5915 -133.0446 -132.9554 -4.1496 -8.7159 4.6942

JOB |

Energies

Energy Value Units
SCF Done: -909.876725400 Eh
Zero-point correction 0.493239 Eh
Thermal correction to Energy 0.519509 Eh
Thermal correction to Enthalpy 0.520453 Eh
Thermal correction to Gibbs Free Energy 0.434654 Eh
Sum of electronic and zero-point Energies -909.383486 Eh
Sum of electronic and thermal Energies -909.357216 Eh
Sum of electronic and thermal Enthalpies -909.356272 Eh
Sum of electronic and thermal Free Energies -909.442071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7662 3.0419 2.4787 3.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4091 -134.7535 -130.9935 1.0116 -9.8673 -3.0114

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