GENERAL INFO

Title: 000290568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O2
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: -1032.74181880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6071 -11.3626 0.8944 11.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0027 -168.3811 -138.4740 0.1746 -3.2370 5.2384

JOB |

Energies

Energy Value Units
SCF Done: -1032.74182388 Eh
Zero-point correction 0.353985 Eh
Thermal correction to Energy 0.375254 Eh
Thermal correction to Enthalpy 0.376198 Eh
Thermal correction to Gibbs Free Energy 0.300214 Eh
Sum of electronic and zero-point Energies -1032.387839 Eh
Sum of electronic and thermal Energies -1032.366570 Eh
Sum of electronic and thermal Enthalpies -1032.365626 Eh
Sum of electronic and thermal Free Energies -1032.441610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4833 7.6279 -0.3581 11.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6407 -144.6134 -137.7785 -18.0858 3.9629 -1.2729

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