GENERAL INFO

Title: 000155468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96034
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: -878.170921611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6772 -2.9260 1.6305 4.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2251 -107.4701 -115.5492 5.9224 2.6013 -11.3436

JOB |

Energies

Energy Value Units
SCF Done: -878.170927186 Eh
Zero-point correction 0.286040 Eh
Thermal correction to Energy 0.304301 Eh
Thermal correction to Enthalpy 0.305245 Eh
Thermal correction to Gibbs Free Energy 0.237943 Eh
Sum of electronic and zero-point Energies -877.884887 Eh
Sum of electronic and thermal Energies -877.866626 Eh
Sum of electronic and thermal Enthalpies -877.865682 Eh
Sum of electronic and thermal Free Energies -877.932985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2655 2.5558 0.1277 4.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5263 -98.6479 -123.0389 -1.8910 -4.6488 1.2428

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