GENERAL INFO

Title: 000038291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25002
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: -1055.17578001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6855 -0.9000 -0.8330 5.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9618 -117.3439 -143.6546 2.5441 -4.4966 -0.6482

JOB |

Energies

Energy Value Units
SCF Done: -1055.17575971 Eh
Zero-point correction 0.397217 Eh
Thermal correction to Energy 0.422205 Eh
Thermal correction to Enthalpy 0.423149 Eh
Thermal correction to Gibbs Free Energy 0.340422 Eh
Sum of electronic and zero-point Energies -1054.778543 Eh
Sum of electronic and thermal Energies -1054.753555 Eh
Sum of electronic and thermal Enthalpies -1054.752611 Eh
Sum of electronic and thermal Free Energies -1054.835338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7122 -0.9632 0.5167 5.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4527 -117.3222 -144.1819 -2.6152 -3.5204 0.3876

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