GENERAL INFO

Title: 000259053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO2
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: -832.410441057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2904 1.3199 1.6865 2.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3319 -123.8559 -120.5901 1.2760 2.6873 -4.2527

JOB |

Energies

Energy Value Units
SCF Done: -832.410457790 Eh
Zero-point correction 0.448156 Eh
Thermal correction to Energy 0.471050 Eh
Thermal correction to Enthalpy 0.471994 Eh
Thermal correction to Gibbs Free Energy 0.392108 Eh
Sum of electronic and zero-point Energies -831.962302 Eh
Sum of electronic and thermal Energies -831.939408 Eh
Sum of electronic and thermal Enthalpies -831.938464 Eh
Sum of electronic and thermal Free Energies -832.018350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3262 1.3731 -1.6146 2.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1690 -124.2312 -120.4694 -1.4972 2.7890 4.2224

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