GENERAL INFO

Title: 000199269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -878.047851058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7064 -3.0192 1.5414 3.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8601 -115.5009 -120.2678 -6.8880 -3.0972 -4.6242

JOB |

Energies

Energy Value Units
SCF Done: -878.047750722 Eh
Zero-point correction 0.285376 Eh
Thermal correction to Energy 0.302685 Eh
Thermal correction to Enthalpy 0.303629 Eh
Thermal correction to Gibbs Free Energy 0.236482 Eh
Sum of electronic and zero-point Energies -877.762375 Eh
Sum of electronic and thermal Energies -877.745066 Eh
Sum of electronic and thermal Enthalpies -877.744122 Eh
Sum of electronic and thermal Free Energies -877.811269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7221 -2.8547 -1.8146 3.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9252 -116.4358 -119.1904 8.2212 -3.2884 4.4405

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