GENERAL INFO

Title: 000154211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2
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: -906.069845979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8869 0.1120 -1.9220 2.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6835 -118.2545 -137.9358 -4.1009 1.0017 -3.3821

JOB |

Energies

Energy Value Units
SCF Done: -906.069825359 Eh
Zero-point correction 0.412793 Eh
Thermal correction to Energy 0.435213 Eh
Thermal correction to Enthalpy 0.436157 Eh
Thermal correction to Gibbs Free Energy 0.358830 Eh
Sum of electronic and zero-point Energies -905.657033 Eh
Sum of electronic and thermal Energies -905.634612 Eh
Sum of electronic and thermal Enthalpies -905.633668 Eh
Sum of electronic and thermal Free Energies -905.710995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1084 0.7058 -1.6639 2.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9084 -121.6402 -136.6949 -2.3682 -2.6717 5.5944

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