GENERAL INFO

Title: 000071044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46560
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: -878.093781655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1818 -2.8505 3.6149 6.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9799 -106.8237 -117.9965 8.0165 -2.2878 3.7168

JOB |

Energies

Energy Value Units
SCF Done: -878.093805050 Eh
Zero-point correction 0.284877 Eh
Thermal correction to Energy 0.303281 Eh
Thermal correction to Enthalpy 0.304225 Eh
Thermal correction to Gibbs Free Energy 0.237084 Eh
Sum of electronic and zero-point Energies -877.808928 Eh
Sum of electronic and thermal Energies -877.790524 Eh
Sum of electronic and thermal Enthalpies -877.789580 Eh
Sum of electronic and thermal Free Energies -877.856721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8743 2.7831 3.9915 6.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6453 -106.1275 -119.1256 7.3087 2.7262 -3.9124

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