GENERAL INFO

Title: 000148302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1015.13470699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2768 0.1620 0.0069 1.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9871 -91.0258 -123.7648 -14.3115 -2.0750 -0.1729

JOB |

Energies

Energy Value Units
SCF Done: -1015.13457711 Eh
Zero-point correction 0.361884 Eh
Thermal correction to Energy 0.384191 Eh
Thermal correction to Enthalpy 0.385135 Eh
Thermal correction to Gibbs Free Energy 0.310459 Eh
Sum of electronic and zero-point Energies -1014.772693 Eh
Sum of electronic and thermal Energies -1014.750386 Eh
Sum of electronic and thermal Enthalpies -1014.749442 Eh
Sum of electronic and thermal Free Energies -1014.824119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9770 -0.1874 -0.1579 1.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4661 -93.7472 -123.7012 -10.1239 1.8427 -1.8290

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