GENERAL INFO

Title: 000211985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124295
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: -906.051860219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0417 -2.1549 0.9449 3.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4091 -133.6582 -124.4786 -0.6277 -3.1552 6.3204

JOB |

Energies

Energy Value Units
SCF Done: -906.051838657 Eh
Zero-point correction 0.412640 Eh
Thermal correction to Energy 0.434130 Eh
Thermal correction to Enthalpy 0.435074 Eh
Thermal correction to Gibbs Free Energy 0.362203 Eh
Sum of electronic and zero-point Energies -905.639199 Eh
Sum of electronic and thermal Energies -905.617709 Eh
Sum of electronic and thermal Enthalpies -905.616764 Eh
Sum of electronic and thermal Free Energies -905.689636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0444 0.6667 2.2546 3.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0451 -121.9398 -135.8962 -2.7121 1.4251 -3.7275

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