GENERAL INFO

Title: 000093738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64979
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: -1034.18494078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6731 -1.1153 -0.6876 4.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8701 -139.3337 -131.3377 -2.0916 10.9467 1.4298

JOB |

Energies

Energy Value Units
SCF Done: -1034.18488972 Eh
Zero-point correction 0.390526 Eh
Thermal correction to Energy 0.414074 Eh
Thermal correction to Enthalpy 0.415018 Eh
Thermal correction to Gibbs Free Energy 0.334334 Eh
Sum of electronic and zero-point Energies -1033.794364 Eh
Sum of electronic and thermal Energies -1033.770816 Eh
Sum of electronic and thermal Enthalpies -1033.769871 Eh
Sum of electronic and thermal Free Energies -1033.850556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6677 1.0445 0.8244 4.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3008 -139.4397 -131.0097 3.0817 -10.3555 0.7647

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