GENERAL INFO

Title: 000297724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.649744746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1463 1.9655 -2.3146 3.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3873 -103.0542 -99.6151 1.9644 -9.3890 4.2702

JOB |

Energies

Energy Value Units
SCF Done: -709.649721412 Eh
Zero-point correction 0.259494 Eh
Thermal correction to Energy 0.274055 Eh
Thermal correction to Enthalpy 0.274999 Eh
Thermal correction to Gibbs Free Energy 0.215142 Eh
Sum of electronic and zero-point Energies -709.390228 Eh
Sum of electronic and thermal Energies -709.375666 Eh
Sum of electronic and thermal Enthalpies -709.374722 Eh
Sum of electronic and thermal Free Energies -709.434579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8885 3.0078 1.1020 3.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1168 -104.2668 -96.9185 -8.7037 -7.1643 -0.3216

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