GENERAL INFO

Title: 000239203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144907
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: -595.462967375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5773 3.7166 -0.5058 3.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6257 -78.9250 -89.2123 -8.7571 -0.2173 1.0310

JOB |

Energies

Energy Value Units
SCF Done: -595.462963805 Eh
Zero-point correction 0.241410 Eh
Thermal correction to Energy 0.254758 Eh
Thermal correction to Enthalpy 0.255702 Eh
Thermal correction to Gibbs Free Energy 0.199804 Eh
Sum of electronic and zero-point Energies -595.221554 Eh
Sum of electronic and thermal Energies -595.208206 Eh
Sum of electronic and thermal Enthalpies -595.207262 Eh
Sum of electronic and thermal Free Energies -595.263160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5621 -3.7521 0.0847 3.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3230 -79.5263 -88.8237 7.7384 1.4506 2.3647

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