GENERAL INFO

Title: 000221291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO
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: -595.442244461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1267 3.6616 0.5609 3.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6074 -83.0515 -83.7889 -2.5862 -0.6761 -4.8704

JOB |

Energies

Energy Value Units
SCF Done: -595.442257315 Eh
Zero-point correction 0.240173 Eh
Thermal correction to Energy 0.254417 Eh
Thermal correction to Enthalpy 0.255361 Eh
Thermal correction to Gibbs Free Energy 0.198310 Eh
Sum of electronic and zero-point Energies -595.202085 Eh
Sum of electronic and thermal Energies -595.187840 Eh
Sum of electronic and thermal Enthalpies -595.186896 Eh
Sum of electronic and thermal Free Energies -595.243948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1730 3.6871 0.1440 3.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8183 -84.7866 -82.6800 -1.8916 -0.3272 -4.6713

Report data Creative Commons License
This HTML file Creative Commons License