GENERAL INFO

Title: 000175906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 2
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: -841.304647757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0823 3.3343 0.7600 3.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7820 -119.8246 -117.5435 -0.9149 3.6893 5.4502

JOB |

Energies

Energy Value Units
SCF Done: -841.304753583 Eh
Zero-point correction 0.305844 Eh
Thermal correction to Energy 0.322354 Eh
Thermal correction to Enthalpy 0.323298 Eh
Thermal correction to Gibbs Free Energy 0.261394 Eh
Sum of electronic and zero-point Energies -840.998909 Eh
Sum of electronic and thermal Energies -840.982399 Eh
Sum of electronic and thermal Enthalpies -840.981455 Eh
Sum of electronic and thermal Free Energies -841.043360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3135 -3.2676 -0.9642 3.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7326 -120.4477 -117.0239 -1.2436 -2.8921 5.5903

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