GENERAL INFO

Title: 000064192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: -831.169739336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1822 -0.5976 2.6266 2.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0607 -116.3500 -121.6074 -2.8915 8.5464 -3.5690

JOB |

Energies

Energy Value Units
SCF Done: -831.169615240 Eh
Zero-point correction 0.428097 Eh
Thermal correction to Energy 0.447468 Eh
Thermal correction to Enthalpy 0.448412 Eh
Thermal correction to Gibbs Free Energy 0.381216 Eh
Sum of electronic and zero-point Energies -830.741518 Eh
Sum of electronic and thermal Energies -830.722147 Eh
Sum of electronic and thermal Enthalpies -830.721203 Eh
Sum of electronic and thermal Free Energies -830.788399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 0.3334 2.6790 2.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4082 -117.7752 -121.8288 -0.5046 -8.5572 1.8328

Report data Creative Commons License
This HTML file Creative Commons License