GENERAL INFO

Title: 000256495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO2
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: -831.166756641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8358 3.9901 3.0990 5.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8084 -125.3171 -128.6772 -2.0687 -0.7642 -6.1177

JOB |

Energies

Energy Value Units
SCF Done: -831.166769156 Eh
Zero-point correction 0.420239 Eh
Thermal correction to Energy 0.444609 Eh
Thermal correction to Enthalpy 0.445553 Eh
Thermal correction to Gibbs Free Energy 0.364080 Eh
Sum of electronic and zero-point Energies -830.746530 Eh
Sum of electronic and thermal Energies -830.722160 Eh
Sum of electronic and thermal Enthalpies -830.721216 Eh
Sum of electronic and thermal Free Energies -830.802689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2919 -3.7503 -3.6277 5.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6843 -123.1610 -130.6649 5.1480 1.9585 -5.6381

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