GENERAL INFO

Title: 000069518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41637
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: -878.149904148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 4.5442 0.0029 4.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2856 -113.5469 -119.1825 -0.0060 6.0990 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -878.149902668 Eh
Zero-point correction 0.287651 Eh
Thermal correction to Energy 0.305638 Eh
Thermal correction to Enthalpy 0.306582 Eh
Thermal correction to Gibbs Free Energy 0.236863 Eh
Sum of electronic and zero-point Energies -877.862251 Eh
Sum of electronic and thermal Energies -877.844265 Eh
Sum of electronic and thermal Enthalpies -877.843321 Eh
Sum of electronic and thermal Free Energies -877.913039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 4.5442 0.0007 4.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1543 -113.3129 -119.3141 0.0103 6.0007 0.0101

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