GENERAL INFO

Title: 000130049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 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: -1035.34653854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8746 0.0812 4.3129 4.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7445 -120.3042 -152.4059 0.1965 -29.0837 1.3680

JOB |

Energies

Energy Value Units
SCF Done: -1035.34648103 Eh
Zero-point correction 0.411748 Eh
Thermal correction to Energy 0.436687 Eh
Thermal correction to Enthalpy 0.437631 Eh
Thermal correction to Gibbs Free Energy 0.352106 Eh
Sum of electronic and zero-point Energies -1034.934733 Eh
Sum of electronic and thermal Energies -1034.909794 Eh
Sum of electronic and thermal Enthalpies -1034.908850 Eh
Sum of electronic and thermal Free Energies -1034.994375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1831 1.4672 -3.8992 4.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8814 -120.3215 -146.2520 7.4521 -28.1374 4.7499

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