GENERAL INFO

Title: 000055385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 1
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: -829.752289540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9363 -3.1269 0.1818 4.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8042 -121.2311 -122.5230 -8.6488 -0.1838 -1.6478

JOB |

Energies

Energy Value Units
SCF Done: -829.752244311 Eh
Zero-point correction 0.390463 Eh
Thermal correction to Energy 0.408548 Eh
Thermal correction to Enthalpy 0.409492 Eh
Thermal correction to Gibbs Free Energy 0.342289 Eh
Sum of electronic and zero-point Energies -829.361782 Eh
Sum of electronic and thermal Energies -829.343696 Eh
Sum of electronic and thermal Enthalpies -829.342752 Eh
Sum of electronic and thermal Free Energies -829.409955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9613 -2.8583 1.2232 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6568 -119.8824 -124.0433 7.7315 -4.0244 1.0162

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