GENERAL INFO

Title: 000231014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140417
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: -906.101508030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2084 4.8160 -2.3054 5.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4981 -120.9973 -133.1626 -3.1868 5.8651 -2.7499

JOB |

Energies

Energy Value Units
SCF Done: -906.101491902 Eh
Zero-point correction 0.412301 Eh
Thermal correction to Energy 0.435955 Eh
Thermal correction to Enthalpy 0.436899 Eh
Thermal correction to Gibbs Free Energy 0.356104 Eh
Sum of electronic and zero-point Energies -905.689190 Eh
Sum of electronic and thermal Energies -905.665537 Eh
Sum of electronic and thermal Enthalpies -905.664593 Eh
Sum of electronic and thermal Free Energies -905.745388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3121 -4.7967 2.2436 5.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4380 -121.3467 -133.9228 3.7848 -5.3820 -1.9789

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