GENERAL INFO

Title: 000124675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1109.31246577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9508 -0.9288 1.7100 3.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9452 -131.7144 -147.9223 -8.8012 12.0965 0.5091

JOB |

Energies

Energy Value Units
SCF Done: -1109.31243883 Eh
Zero-point correction 0.393388 Eh
Thermal correction to Energy 0.416538 Eh
Thermal correction to Enthalpy 0.417482 Eh
Thermal correction to Gibbs Free Energy 0.338274 Eh
Sum of electronic and zero-point Energies -1108.919051 Eh
Sum of electronic and thermal Energies -1108.895901 Eh
Sum of electronic and thermal Enthalpies -1108.894957 Eh
Sum of electronic and thermal Free Energies -1108.974165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9215 0.6572 1.8789 3.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5289 -132.0439 -148.3467 -6.8905 -13.2442 1.7564

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