GENERAL INFO

Title: 000002604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190
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: -878.115579454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1858 -2.7326 -0.1766 9.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3419 -123.0225 -117.9683 5.2187 -2.2955 0.4733

JOB |

Energies

Energy Value Units
SCF Done: -878.115542051 Eh
Zero-point correction 0.287784 Eh
Thermal correction to Energy 0.305173 Eh
Thermal correction to Enthalpy 0.306117 Eh
Thermal correction to Gibbs Free Energy 0.241748 Eh
Sum of electronic and zero-point Energies -877.827758 Eh
Sum of electronic and thermal Energies -877.810369 Eh
Sum of electronic and thermal Enthalpies -877.809425 Eh
Sum of electronic and thermal Free Energies -877.873794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3914 -1.9052 -0.2123 9.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6990 -121.6811 -118.0342 6.5278 -0.9904 -0.1026

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