GENERAL INFO

Title: 000210793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO
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: -756.026206669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 0.9400 -0.8157 1.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6615 -116.1233 -111.6948 -0.5267 -0.0479 0.4660

JOB |

Energies

Energy Value Units
SCF Done: -756.025960397 Eh
Zero-point correction 0.424572 Eh
Thermal correction to Energy 0.441933 Eh
Thermal correction to Enthalpy 0.442877 Eh
Thermal correction to Gibbs Free Energy 0.379575 Eh
Sum of electronic and zero-point Energies -755.601389 Eh
Sum of electronic and thermal Energies -755.584027 Eh
Sum of electronic and thermal Enthalpies -755.583083 Eh
Sum of electronic and thermal Free Energies -755.646385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0142 1.2089 0.2910 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0971 -113.4682 -113.7019 -0.3581 -2.0538 -2.2064

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