GENERAL INFO

Title: 000189703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 3
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: -784.978431592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0928 4.7324 2.2205 6.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0377 -102.5644 -99.2169 17.2404 6.7502 3.3414

JOB |

Energies

Energy Value Units
SCF Done: -784.978456430 Eh
Zero-point correction 0.282429 Eh
Thermal correction to Energy 0.296542 Eh
Thermal correction to Enthalpy 0.297487 Eh
Thermal correction to Gibbs Free Energy 0.242428 Eh
Sum of electronic and zero-point Energies -784.696027 Eh
Sum of electronic and thermal Energies -784.681914 Eh
Sum of electronic and thermal Enthalpies -784.680970 Eh
Sum of electronic and thermal Free Energies -784.736029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8891 4.8158 -2.3998 6.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9692 -104.2012 -99.1923 -17.4722 7.5691 -2.7286

Report data Creative Commons License
This HTML file Creative Commons License