GENERAL INFO

Title: 000245742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O
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: -766.105275523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6877 -1.8636 -0.0889 1.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8335 -105.3317 -108.9646 -5.4696 -1.0677 -0.6522

JOB |

Energies

Energy Value Units
SCF Done: -766.105261908 Eh
Zero-point correction 0.301266 Eh
Thermal correction to Energy 0.316344 Eh
Thermal correction to Enthalpy 0.317288 Eh
Thermal correction to Gibbs Free Energy 0.258522 Eh
Sum of electronic and zero-point Energies -765.803996 Eh
Sum of electronic and thermal Energies -765.788918 Eh
Sum of electronic and thermal Enthalpies -765.787974 Eh
Sum of electronic and thermal Free Energies -765.846740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6508 -1.8775 0.0765 1.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8981 -105.0287 -108.9018 6.1300 -1.4166 0.6153

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