GENERAL INFO

Title: 000134118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87281
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: -1055.24216315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9225 0.7589 -2.8844 3.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1008 -140.2236 -127.2813 0.3249 -15.7511 -10.1476

JOB |

Energies

Energy Value Units
SCF Done: -1055.24199214 Eh
Zero-point correction 0.401921 Eh
Thermal correction to Energy 0.423962 Eh
Thermal correction to Enthalpy 0.424907 Eh
Thermal correction to Gibbs Free Energy 0.349319 Eh
Sum of electronic and zero-point Energies -1054.840071 Eh
Sum of electronic and thermal Energies -1054.818030 Eh
Sum of electronic and thermal Enthalpies -1054.817086 Eh
Sum of electronic and thermal Free Energies -1054.892673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3684 -1.4673 2.7314 3.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2232 -138.4039 -134.0846 -5.6275 18.6154 -7.0656

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