GENERAL INFO

Title: 000226284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146789
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: -595.446278821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4179 -3.4157 1.6813 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9837 -80.3818 -86.8422 -2.0003 -0.9608 1.8374

JOB |

Energies

Energy Value Units
SCF Done: -595.446246382 Eh
Zero-point correction 0.239561 Eh
Thermal correction to Energy 0.253804 Eh
Thermal correction to Enthalpy 0.254748 Eh
Thermal correction to Gibbs Free Energy 0.197333 Eh
Sum of electronic and zero-point Energies -595.206686 Eh
Sum of electronic and thermal Energies -595.192442 Eh
Sum of electronic and thermal Enthalpies -595.191498 Eh
Sum of electronic and thermal Free Energies -595.248913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4702 3.5115 -1.4542 3.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9035 -80.8373 -86.5457 1.6148 1.1861 2.2429

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