GENERAL INFO

Title: 000268028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.334013894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0990 3.2461 0.9126 5.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4340 -85.3419 -93.2769 -16.8511 0.1890 -2.4113

JOB |

Energies

Energy Value Units
SCF Done: -632.334036211 Eh
Zero-point correction 0.227061 Eh
Thermal correction to Energy 0.239950 Eh
Thermal correction to Enthalpy 0.240894 Eh
Thermal correction to Gibbs Free Energy 0.184026 Eh
Sum of electronic and zero-point Energies -632.106975 Eh
Sum of electronic and thermal Energies -632.094087 Eh
Sum of electronic and thermal Enthalpies -632.093142 Eh
Sum of electronic and thermal Free Energies -632.150010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0866 -3.3155 -0.6917 5.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0981 -85.7322 -93.0056 16.8283 -1.2341 -2.5789

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