GENERAL INFO

Title: 000278116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.359914039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6965 -0.4739 0.3270 2.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8839 -99.3340 -106.0633 0.0018 0.7127 0.8992

JOB |

Energies

Energy Value Units
SCF Done: -714.359854081 Eh
Zero-point correction 0.348881 Eh
Thermal correction to Energy 0.366105 Eh
Thermal correction to Enthalpy 0.367049 Eh
Thermal correction to Gibbs Free Energy 0.305569 Eh
Sum of electronic and zero-point Energies -714.010973 Eh
Sum of electronic and thermal Energies -713.993749 Eh
Sum of electronic and thermal Enthalpies -713.992805 Eh
Sum of electronic and thermal Free Energies -714.054285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7299 -0.2094 -0.3217 2.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3803 -99.2552 -106.0778 -0.1275 0.5425 0.8282

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