GENERAL INFO

Title: 000114000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 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: -940.278298722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3073 0.5784 1.9460 2.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2709 -133.3290 -132.7294 3.8669 0.6857 -13.4730

JOB |

Energies

Energy Value Units
SCF Done: -940.278220448 Eh
Zero-point correction 0.418743 Eh
Thermal correction to Energy 0.440358 Eh
Thermal correction to Enthalpy 0.441302 Eh
Thermal correction to Gibbs Free Energy 0.366606 Eh
Sum of electronic and zero-point Energies -939.859478 Eh
Sum of electronic and thermal Energies -939.837863 Eh
Sum of electronic and thermal Enthalpies -939.836918 Eh
Sum of electronic and thermal Free Energies -939.911615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4703 -0.3925 -1.9597 2.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6842 -131.3171 -135.4104 -2.2840 0.3388 -13.5935

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