GENERAL INFO

Title: 000280559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2
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: -917.365355055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2155 2.3910 2.1404 5.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5333 -115.7076 -127.6918 -0.8811 6.8942 -2.6018

JOB |

Energies

Energy Value Units
SCF Done: -917.365269974 Eh
Zero-point correction 0.311953 Eh
Thermal correction to Energy 0.332262 Eh
Thermal correction to Enthalpy 0.333206 Eh
Thermal correction to Gibbs Free Energy 0.262983 Eh
Sum of electronic and zero-point Energies -917.053317 Eh
Sum of electronic and thermal Energies -917.033008 Eh
Sum of electronic and thermal Enthalpies -917.032064 Eh
Sum of electronic and thermal Free Energies -917.102287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4582 1.9533 -2.0917 5.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9114 -114.4583 -126.9717 3.2322 9.5361 0.1610

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