GENERAL INFO

Title: 000066746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -711.069661502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9872 1.7764 -0.0155 5.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7414 -93.3311 -99.5084 12.5903 0.0232 0.0261

JOB |

Energies

Energy Value Units
SCF Done: -711.069664421 Eh
Zero-point correction 0.295247 Eh
Thermal correction to Energy 0.313068 Eh
Thermal correction to Enthalpy 0.314012 Eh
Thermal correction to Gibbs Free Energy 0.246824 Eh
Sum of electronic and zero-point Energies -710.774417 Eh
Sum of electronic and thermal Energies -710.756596 Eh
Sum of electronic and thermal Enthalpies -710.755652 Eh
Sum of electronic and thermal Free Energies -710.822840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9603 -1.8502 -0.0165 5.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2269 -94.0750 -99.5083 13.0585 -0.0322 -0.0334

Report data Creative Commons License
This HTML file Creative Commons License