GENERAL INFO

Title: 000181418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 1
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: -709.651149123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1780 1.9000 -3.8506 4.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9038 -90.2830 -110.3750 3.7735 -9.6872 5.3952

JOB |

Energies

Energy Value Units
SCF Done: -709.651187872 Eh
Zero-point correction 0.262075 Eh
Thermal correction to Energy 0.276299 Eh
Thermal correction to Enthalpy 0.277243 Eh
Thermal correction to Gibbs Free Energy 0.220569 Eh
Sum of electronic and zero-point Energies -709.389113 Eh
Sum of electronic and thermal Energies -709.374889 Eh
Sum of electronic and thermal Enthalpies -709.373945 Eh
Sum of electronic and thermal Free Energies -709.430619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0742 -1.8100 -3.8971 4.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1740 -90.1021 -109.4104 3.5192 10.3635 -4.7031

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