GENERAL INFO

Title: 000295645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186896
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: -595.463196665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0521 0.1551 0.1508 1.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3152 -75.4726 -85.1210 -4.4260 -0.9482 -0.4863

JOB |

Energies

Energy Value Units
SCF Done: -595.463184985 Eh
Zero-point correction 0.241559 Eh
Thermal correction to Energy 0.254897 Eh
Thermal correction to Enthalpy 0.255841 Eh
Thermal correction to Gibbs Free Energy 0.203010 Eh
Sum of electronic and zero-point Energies -595.221626 Eh
Sum of electronic and thermal Energies -595.208288 Eh
Sum of electronic and thermal Enthalpies -595.207344 Eh
Sum of electronic and thermal Free Energies -595.260175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0506 0.1699 -0.1448 1.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6252 -75.6141 -85.0761 4.6141 -0.8173 0.8050

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