GENERAL INFO

Title: 000297429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187103
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: -594.225954575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4828 3.7527 -0.9184 3.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3549 -79.6263 -87.5807 7.3840 -2.0442 -2.1326

JOB |

Energies

Energy Value Units
SCF Done: -594.226000752 Eh
Zero-point correction 0.218972 Eh
Thermal correction to Energy 0.232076 Eh
Thermal correction to Enthalpy 0.233020 Eh
Thermal correction to Gibbs Free Energy 0.176390 Eh
Sum of electronic and zero-point Energies -594.007029 Eh
Sum of electronic and thermal Energies -593.993925 Eh
Sum of electronic and thermal Enthalpies -593.992981 Eh
Sum of electronic and thermal Free Energies -594.049611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4506 -3.8674 0.0280 3.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1003 -79.2919 -88.1211 7.0165 0.0094 0.0667

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