GENERAL INFO

Title: 000182360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114934
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: -786.234156182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4995 6.5607 0.2732 7.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8510 -102.5779 -101.8872 9.8906 0.4447 -0.7105

JOB |

Energies

Energy Value Units
SCF Done: -786.234151001 Eh
Zero-point correction 0.295835 Eh
Thermal correction to Energy 0.315511 Eh
Thermal correction to Enthalpy 0.316455 Eh
Thermal correction to Gibbs Free Energy 0.247396 Eh
Sum of electronic and zero-point Energies -785.938316 Eh
Sum of electronic and thermal Energies -785.918640 Eh
Sum of electronic and thermal Enthalpies -785.917696 Eh
Sum of electronic and thermal Free Energies -785.986755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5206 6.5583 0.0070 7.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3384 -102.0036 -101.8345 -10.3611 0.0027 -0.0097

Report data Creative Commons License
This HTML file Creative Commons License