GENERAL INFO

Title: 000130058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.756956310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4954 0.3690 -0.7039 2.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4550 -86.0220 -93.1218 -5.5638 -1.0754 0.5555

JOB |

Energies

Energy Value Units
SCF Done: -671.756954669 Eh
Zero-point correction 0.267737 Eh
Thermal correction to Energy 0.282946 Eh
Thermal correction to Enthalpy 0.283890 Eh
Thermal correction to Gibbs Free Energy 0.225018 Eh
Sum of electronic and zero-point Energies -671.489218 Eh
Sum of electronic and thermal Energies -671.474009 Eh
Sum of electronic and thermal Enthalpies -671.473065 Eh
Sum of electronic and thermal Free Energies -671.531936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4665 0.4007 -0.7848 2.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0072 -85.7889 -93.1320 -5.7001 -0.6414 0.2518

Report data Creative Commons License
This HTML file Creative Commons License