GENERAL INFO

Title: 000109129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85545
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: -878.133611670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6505 -1.0827 1.3816 5.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5398 -119.6567 -118.6053 -15.5741 -22.2404 -0.7081

JOB |

Energies

Energy Value Units
SCF Done: -878.133618453 Eh
Zero-point correction 0.285624 Eh
Thermal correction to Energy 0.304226 Eh
Thermal correction to Enthalpy 0.305170 Eh
Thermal correction to Gibbs Free Energy 0.236414 Eh
Sum of electronic and zero-point Energies -877.847994 Eh
Sum of electronic and thermal Energies -877.829392 Eh
Sum of electronic and thermal Enthalpies -877.828448 Eh
Sum of electronic and thermal Free Energies -877.897205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6774 -0.1035 1.6628 5.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8852 -120.5041 -119.1472 -25.2193 -6.4921 -0.2028

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