GENERAL INFO

Title: 000045478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -917.272561491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1153 -4.7184 0.6283 6.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4023 -117.0745 -116.7471 12.9506 -5.8580 -1.3741

JOB |

Energies

Energy Value Units
SCF Done: -917.272462846 Eh
Zero-point correction 0.313421 Eh
Thermal correction to Energy 0.331972 Eh
Thermal correction to Enthalpy 0.332916 Eh
Thermal correction to Gibbs Free Energy 0.265446 Eh
Sum of electronic and zero-point Energies -916.959042 Eh
Sum of electronic and thermal Energies -916.940491 Eh
Sum of electronic and thermal Enthalpies -916.939547 Eh
Sum of electronic and thermal Free Energies -917.007017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4281 -4.3903 -0.2967 6.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5976 -116.1088 -116.3928 -11.6329 -4.0002 2.3729

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