GENERAL INFO

Title: 000233193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO6
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: -1205.51305217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 -3.3358 -0.6777 3.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2433 -134.4469 -144.9378 13.3225 7.4236 -9.7539

JOB |

Energies

Energy Value Units
SCF Done: -1205.51306641 Eh
Zero-point correction 0.405189 Eh
Thermal correction to Energy 0.432017 Eh
Thermal correction to Enthalpy 0.432962 Eh
Thermal correction to Gibbs Free Energy 0.343986 Eh
Sum of electronic and zero-point Energies -1205.107877 Eh
Sum of electronic and thermal Energies -1205.081049 Eh
Sum of electronic and thermal Enthalpies -1205.080105 Eh
Sum of electronic and thermal Free Energies -1205.169080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3972 -2.6352 2.6423 3.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6814 -127.4139 -147.1094 -4.5876 14.1977 -3.7303

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