GENERAL INFO

Title: 000009073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1054.31068706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2259 -3.5504 1.8479 8.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4061 -119.8578 -122.1562 -5.2039 8.3849 3.9919

JOB |

Energies

Energy Value Units
SCF Done: -1054.31051055 Eh
Zero-point correction 0.393461 Eh
Thermal correction to Energy 0.414784 Eh
Thermal correction to Enthalpy 0.415728 Eh
Thermal correction to Gibbs Free Energy 0.342017 Eh
Sum of electronic and zero-point Energies -1053.917050 Eh
Sum of electronic and thermal Energies -1053.895726 Eh
Sum of electronic and thermal Enthalpies -1053.894782 Eh
Sum of electronic and thermal Free Energies -1053.968494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2192 -3.4758 2.2506 8.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5768 -118.8634 -123.7692 -5.4956 4.5722 3.3813

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