GENERAL INFO

Title: 000038727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24758
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: -1053.99124186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2964 1.4946 0.5103 2.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5967 -126.9253 -137.4369 14.1405 3.6567 3.4256

JOB |

Energies

Energy Value Units
SCF Done: -1053.99123080 Eh
Zero-point correction 0.378699 Eh
Thermal correction to Energy 0.400217 Eh
Thermal correction to Enthalpy 0.401161 Eh
Thermal correction to Gibbs Free Energy 0.327045 Eh
Sum of electronic and zero-point Energies -1053.612532 Eh
Sum of electronic and thermal Energies -1053.591014 Eh
Sum of electronic and thermal Enthalpies -1053.590070 Eh
Sum of electronic and thermal Free Energies -1053.664186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3666 1.4128 0.5566 2.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1971 -128.6436 -137.2789 13.6020 4.1769 3.4159

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