GENERAL INFO

Title: 000218946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO2
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: -906.091887345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4742 -0.8952 -1.8038 2.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1388 -122.0305 -137.8881 -2.5924 4.2408 -4.1283

JOB |

Energies

Energy Value Units
SCF Done: -906.091870694 Eh
Zero-point correction 0.417077 Eh
Thermal correction to Energy 0.438115 Eh
Thermal correction to Enthalpy 0.439059 Eh
Thermal correction to Gibbs Free Energy 0.362200 Eh
Sum of electronic and zero-point Energies -905.674794 Eh
Sum of electronic and thermal Energies -905.653756 Eh
Sum of electronic and thermal Enthalpies -905.652812 Eh
Sum of electronic and thermal Free Energies -905.729671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3752 1.9037 0.7189 2.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2933 -133.1066 -126.6152 -1.5619 -5.0135 -7.8362

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