GENERAL INFO

Title: 000040647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1055.09067431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5424 1.5510 -0.7245 3.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5455 -117.7286 -139.5484 9.8761 6.6593 -6.6299

JOB |

Energies

Energy Value Units
SCF Done: -1055.09062574 Eh
Zero-point correction 0.392934 Eh
Thermal correction to Energy 0.419798 Eh
Thermal correction to Enthalpy 0.420742 Eh
Thermal correction to Gibbs Free Energy 0.333409 Eh
Sum of electronic and zero-point Energies -1054.697692 Eh
Sum of electronic and thermal Energies -1054.670828 Eh
Sum of electronic and thermal Enthalpies -1054.669883 Eh
Sum of electronic and thermal Free Energies -1054.757216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5388 -1.6316 0.5424 3.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9426 -116.9486 -140.0221 -9.1791 -7.5482 -4.7905

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