GENERAL INFO

Title: 000187439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1091.96768050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4447 4.1949 -2.1365 6.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1280 -143.8298 -139.2813 -17.7367 -9.1274 -6.4057

JOB |

Energies

Energy Value Units
SCF Done: -1091.96766992 Eh
Zero-point correction 0.382076 Eh
Thermal correction to Energy 0.406309 Eh
Thermal correction to Enthalpy 0.407254 Eh
Thermal correction to Gibbs Free Energy 0.324321 Eh
Sum of electronic and zero-point Energies -1091.585594 Eh
Sum of electronic and thermal Energies -1091.561361 Eh
Sum of electronic and thermal Enthalpies -1091.560416 Eh
Sum of electronic and thermal Free Energies -1091.643349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3576 -4.2558 -2.1937 6.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4929 -147.3025 -139.3216 -18.3600 7.5377 6.5989

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