GENERAL INFO

Title: 000055828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 O 3
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: -1090.63377150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8820 -0.7540 1.4739 1.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4534 -123.0067 -143.4750 -18.9991 0.5233 -0.0692

JOB |

Energies

Energy Value Units
SCF Done: -1090.63377899 Eh
Zero-point correction 0.426198 Eh
Thermal correction to Energy 0.452104 Eh
Thermal correction to Enthalpy 0.453048 Eh
Thermal correction to Gibbs Free Energy 0.370257 Eh
Sum of electronic and zero-point Energies -1090.207581 Eh
Sum of electronic and thermal Energies -1090.181675 Eh
Sum of electronic and thermal Enthalpies -1090.180731 Eh
Sum of electronic and thermal Free Energies -1090.263522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9106 -0.7535 1.4564 1.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5874 -125.0500 -143.9354 -19.7616 -0.2901 0.6075

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