GENERAL INFO

Title: 000287914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO
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: -594.186151355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6031 0.3677 -0.0306 0.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8123 -69.1681 -89.7534 -1.0737 0.3270 -0.7010

JOB |

Energies

Energy Value Units
SCF Done: -594.186152437 Eh
Zero-point correction 0.216181 Eh
Thermal correction to Energy 0.230102 Eh
Thermal correction to Enthalpy 0.231046 Eh
Thermal correction to Gibbs Free Energy 0.173749 Eh
Sum of electronic and zero-point Energies -593.969971 Eh
Sum of electronic and thermal Energies -593.956051 Eh
Sum of electronic and thermal Enthalpies -593.955106 Eh
Sum of electronic and thermal Free Energies -594.012403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 0.3692 0.0075 0.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5852 -69.1482 -89.7818 1.1440 0.0213 -0.0325

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