GENERAL INFO

Title: 000013072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10296
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: -671.816954364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9318 1.1461 0.0984 2.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4335 -88.7101 -93.7980 -1.3497 -1.4313 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -671.816941496 Eh
Zero-point correction 0.266752 Eh
Thermal correction to Energy 0.282868 Eh
Thermal correction to Enthalpy 0.283812 Eh
Thermal correction to Gibbs Free Energy 0.221885 Eh
Sum of electronic and zero-point Energies -671.550190 Eh
Sum of electronic and thermal Energies -671.534074 Eh
Sum of electronic and thermal Enthalpies -671.533129 Eh
Sum of electronic and thermal Free Energies -671.595056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8727 1.2456 -0.0157 2.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5609 -88.2130 -93.8681 2.8280 -0.0444 -0.0198

Report data Creative Commons License
This HTML file Creative Commons License