GENERAL INFO

Title: 000110812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 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: -1015.49156485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0682 0.3582 6.6726 6.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7273 -131.5252 -150.4847 7.4973 -9.5861 -2.2982

JOB |

Energies

Energy Value Units
SCF Done: -1015.49149082 Eh
Zero-point correction 0.424045 Eh
Thermal correction to Energy 0.448574 Eh
Thermal correction to Enthalpy 0.449519 Eh
Thermal correction to Gibbs Free Energy 0.366116 Eh
Sum of electronic and zero-point Energies -1015.067445 Eh
Sum of electronic and thermal Energies -1015.042916 Eh
Sum of electronic and thermal Enthalpies -1015.041972 Eh
Sum of electronic and thermal Free Energies -1015.125375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8485 4.6849 4.8542 6.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1886 -142.8115 -141.0501 0.6117 -10.6574 -10.3805

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