GENERAL INFO

Title: 000268278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164558
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: -906.133487865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0837 0.3810 -1.0970 3.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7808 -126.4378 -131.4216 5.8508 5.0763 -1.7437

JOB |

Energies

Energy Value Units
SCF Done: -906.133502455 Eh
Zero-point correction 0.412950 Eh
Thermal correction to Energy 0.436288 Eh
Thermal correction to Enthalpy 0.437232 Eh
Thermal correction to Gibbs Free Energy 0.355352 Eh
Sum of electronic and zero-point Energies -905.720552 Eh
Sum of electronic and thermal Energies -905.697215 Eh
Sum of electronic and thermal Enthalpies -905.696270 Eh
Sum of electronic and thermal Free Energies -905.778151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0034 0.3914 1.2970 3.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3140 -126.4258 -131.4441 -5.5980 3.9034 2.1576

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