GENERAL INFO

Title: 000251943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2
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: -841.198675367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7182 -0.3730 -1.7287 3.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9143 -116.2119 -103.6176 -8.5287 0.8911 -8.2747

JOB |

Energies

Energy Value Units
SCF Done: -841.198706164 Eh
Zero-point correction 0.301214 Eh
Thermal correction to Energy 0.318543 Eh
Thermal correction to Enthalpy 0.319487 Eh
Thermal correction to Gibbs Free Energy 0.254447 Eh
Sum of electronic and zero-point Energies -840.897493 Eh
Sum of electronic and thermal Energies -840.880163 Eh
Sum of electronic and thermal Enthalpies -840.879219 Eh
Sum of electronic and thermal Free Energies -840.944259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6290 0.3175 1.8719 3.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8339 -103.6376 -113.7045 9.8513 -6.0992 7.9728

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