GENERAL INFO

Title: 000100043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -749.057762102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6395 -0.2337 -0.7491 1.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7684 -97.4029 -103.2532 0.5126 2.1932 3.5736

JOB |

Energies

Energy Value Units
SCF Done: -749.057791134 Eh
Zero-point correction 0.302862 Eh
Thermal correction to Energy 0.319258 Eh
Thermal correction to Enthalpy 0.320202 Eh
Thermal correction to Gibbs Free Energy 0.258895 Eh
Sum of electronic and zero-point Energies -748.754929 Eh
Sum of electronic and thermal Energies -748.738533 Eh
Sum of electronic and thermal Enthalpies -748.737589 Eh
Sum of electronic and thermal Free Energies -748.798896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6418 -0.1823 0.7610 1.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7729 -97.9141 -102.7627 -0.3749 2.1595 -3.9350

Report data Creative Commons License
This HTML file Creative Commons License