GENERAL INFO

Title: 000032316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19653
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: -878.052751840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8240 6.7661 -0.9268 7.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7965 -112.9053 -116.8166 20.0165 -0.4939 0.2499

JOB |

Energies

Energy Value Units
SCF Done: -878.052700971 Eh
Zero-point correction 0.282898 Eh
Thermal correction to Energy 0.301763 Eh
Thermal correction to Enthalpy 0.302707 Eh
Thermal correction to Gibbs Free Energy 0.232179 Eh
Sum of electronic and zero-point Energies -877.769803 Eh
Sum of electronic and thermal Energies -877.750938 Eh
Sum of electronic and thermal Enthalpies -877.749994 Eh
Sum of electronic and thermal Free Energies -877.820522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8231 6.8243 -0.2591 7.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9393 -114.4931 -117.0369 -19.0472 -0.1320 2.0153

Report data Creative Commons License
This HTML file Creative Commons License