GENERAL INFO

Title: 000059512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1091.17304909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9302 1.3512 -0.1974 17.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4450 -114.9858 -123.2614 -13.5103 3.9736 -1.4538

JOB |

Energies

Energy Value Units
SCF Done: -1091.17301547 Eh
Zero-point correction 0.374490 Eh
Thermal correction to Energy 0.396905 Eh
Thermal correction to Enthalpy 0.397849 Eh
Thermal correction to Gibbs Free Energy 0.321838 Eh
Sum of electronic and zero-point Energies -1090.798526 Eh
Sum of electronic and thermal Energies -1090.776110 Eh
Sum of electronic and thermal Enthalpies -1090.775166 Eh
Sum of electronic and thermal Free Energies -1090.851178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9009 0.4101 0.3336 15.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6356 -117.2620 -122.4189 -9.4988 -1.7714 2.4162

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