GENERAL INFO

Title: 000259537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2
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: -878.127744195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0184 0.1148 -0.3233 0.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6514 -120.8421 -116.9002 9.0749 2.0217 -1.9081

JOB |

Energies

Energy Value Units
SCF Done: -878.127717037 Eh
Zero-point correction 0.284734 Eh
Thermal correction to Energy 0.303345 Eh
Thermal correction to Enthalpy 0.304289 Eh
Thermal correction to Gibbs Free Energy 0.236106 Eh
Sum of electronic and zero-point Energies -877.842983 Eh
Sum of electronic and thermal Energies -877.824372 Eh
Sum of electronic and thermal Enthalpies -877.823428 Eh
Sum of electronic and thermal Free Energies -877.891611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 0.0046 0.3434 0.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1090 -121.1041 -116.2474 -10.0770 -0.0361 -0.0204

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