GENERAL INFO

Title: 000030271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -786.141502265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6802 -0.6925 -0.9528 4.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0120 -92.2547 -105.7371 11.5131 2.1559 -0.4972

JOB |

Energies

Energy Value Units
SCF Done: -786.141527683 Eh
Zero-point correction 0.297370 Eh
Thermal correction to Energy 0.316001 Eh
Thermal correction to Enthalpy 0.316945 Eh
Thermal correction to Gibbs Free Energy 0.249947 Eh
Sum of electronic and zero-point Energies -785.844158 Eh
Sum of electronic and thermal Energies -785.825527 Eh
Sum of electronic and thermal Enthalpies -785.824583 Eh
Sum of electronic and thermal Free Energies -785.891580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4024 -1.7542 0.9130 4.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2376 -97.6042 -104.4364 -6.4043 4.6941 -1.7466

Report data Creative Commons License
This HTML file Creative Commons License