GENERAL INFO

Title: 000088696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56364
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: -1053.93262277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2649 -2.7761 -1.6491 4.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5973 -118.6173 -136.0477 24.1518 6.4870 4.5684

JOB |

Energies

Energy Value Units
SCF Done: -1053.93267405 Eh
Zero-point correction 0.375749 Eh
Thermal correction to Energy 0.399706 Eh
Thermal correction to Enthalpy 0.400650 Eh
Thermal correction to Gibbs Free Energy 0.320077 Eh
Sum of electronic and zero-point Energies -1053.556925 Eh
Sum of electronic and thermal Energies -1053.532968 Eh
Sum of electronic and thermal Enthalpies -1053.532024 Eh
Sum of electronic and thermal Free Energies -1053.612597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0395 3.3962 -0.5628 4.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2089 -120.9068 -136.8280 24.7825 2.8243 2.0896

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