GENERAL INFO

Title: 000241560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146404
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: -841.283334875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3616 0.2596 0.4337 4.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5041 -116.3931 -113.2321 6.0376 0.5977 -9.0397

JOB |

Energies

Energy Value Units
SCF Done: -841.283332637 Eh
Zero-point correction 0.301128 Eh
Thermal correction to Energy 0.319556 Eh
Thermal correction to Enthalpy 0.320501 Eh
Thermal correction to Gibbs Free Energy 0.253706 Eh
Sum of electronic and zero-point Energies -840.982205 Eh
Sum of electronic and thermal Energies -840.963776 Eh
Sum of electronic and thermal Enthalpies -840.962832 Eh
Sum of electronic and thermal Free Energies -841.029626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3569 -0.1409 0.5270 4.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9149 -116.3873 -112.8547 6.5558 -0.2176 9.0944

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