GENERAL INFO

Title: 000159599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1013.55753970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7529 -1.5183 -1.8374 8.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0765 -104.4032 -127.9470 -4.2993 3.1982 -0.6186

JOB |

Energies

Energy Value Units
SCF Done: -1013.55750173 Eh
Zero-point correction 0.325252 Eh
Thermal correction to Energy 0.347777 Eh
Thermal correction to Enthalpy 0.348721 Eh
Thermal correction to Gibbs Free Energy 0.271779 Eh
Sum of electronic and zero-point Energies -1013.232250 Eh
Sum of electronic and thermal Energies -1013.209725 Eh
Sum of electronic and thermal Enthalpies -1013.208780 Eh
Sum of electronic and thermal Free Energies -1013.285722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8874 -0.8113 -1.7086 8.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2878 -105.4256 -127.7376 -7.8609 2.2310 0.9753

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