GENERAL INFO

Title: 000129839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67005
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: -1013.57069435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8193 -3.2062 2.2810 4.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4494 -113.0969 -121.6492 7.0124 -0.5619 -7.8273

JOB |

Energies

Energy Value Units
SCF Done: -1013.57068870 Eh
Zero-point correction 0.325519 Eh
Thermal correction to Energy 0.348063 Eh
Thermal correction to Enthalpy 0.349007 Eh
Thermal correction to Gibbs Free Energy 0.271822 Eh
Sum of electronic and zero-point Energies -1013.245170 Eh
Sum of electronic and thermal Energies -1013.222626 Eh
Sum of electronic and thermal Enthalpies -1013.221681 Eh
Sum of electronic and thermal Free Energies -1013.298867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3419 -2.7354 2.4118 4.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8751 -116.4306 -120.6312 8.5613 -2.4334 -7.8382

Report data Creative Commons License
This HTML file Creative Commons License