GENERAL INFO

Title: 000093611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1034.15825250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2679 -3.5763 -0.1523 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5160 -137.2330 -136.9825 8.4710 -10.9983 5.5057

JOB |

Energies

Energy Value Units
SCF Done: -1034.15827491 Eh
Zero-point correction 0.392431 Eh
Thermal correction to Energy 0.414567 Eh
Thermal correction to Enthalpy 0.415512 Eh
Thermal correction to Gibbs Free Energy 0.337873 Eh
Sum of electronic and zero-point Energies -1033.765844 Eh
Sum of electronic and thermal Energies -1033.743707 Eh
Sum of electronic and thermal Enthalpies -1033.742763 Eh
Sum of electronic and thermal Free Energies -1033.820402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1804 3.6139 -0.3789 4.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3023 -138.4891 -135.7245 9.2222 11.2204 -5.7363

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