GENERAL INFO

Title: 000117644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1012.35558468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3016 1.4793 2.0586 6.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1237 -126.1955 -131.3771 6.4144 -6.6296 -0.2434

JOB |

Energies

Energy Value Units
SCF Done: -1012.35559866 Eh
Zero-point correction 0.305472 Eh
Thermal correction to Energy 0.325765 Eh
Thermal correction to Enthalpy 0.326709 Eh
Thermal correction to Gibbs Free Energy 0.255337 Eh
Sum of electronic and zero-point Energies -1012.050127 Eh
Sum of electronic and thermal Energies -1012.029834 Eh
Sum of electronic and thermal Enthalpies -1012.028890 Eh
Sum of electronic and thermal Free Energies -1012.100262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1886 -1.3183 2.4696 6.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1364 -125.9362 -131.9341 7.7109 4.0749 -0.6871

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