GENERAL INFO

Title: 000097315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1053.91064209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8173 0.6040 -1.1435 3.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6006 -124.7974 -136.7316 9.3743 -9.3952 8.8946

JOB |

Energies

Energy Value Units
SCF Done: -1053.91064657 Eh
Zero-point correction 0.377239 Eh
Thermal correction to Energy 0.399431 Eh
Thermal correction to Enthalpy 0.400375 Eh
Thermal correction to Gibbs Free Energy 0.326789 Eh
Sum of electronic and zero-point Energies -1053.533407 Eh
Sum of electronic and thermal Energies -1053.511216 Eh
Sum of electronic and thermal Enthalpies -1053.510272 Eh
Sum of electronic and thermal Free Energies -1053.583858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8206 -0.6603 -1.1029 3.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6816 -125.5076 -135.8955 9.6696 8.9731 -9.2315

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