GENERAL INFO

Title: 000291125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182146
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: -1032.72333844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2665 -1.5451 0.3646 2.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5995 -126.5298 -145.7622 30.1456 -0.3213 -5.8989

JOB |

Energies

Energy Value Units
SCF Done: -1032.72331509 Eh
Zero-point correction 0.354045 Eh
Thermal correction to Energy 0.375816 Eh
Thermal correction to Enthalpy 0.376760 Eh
Thermal correction to Gibbs Free Energy 0.303373 Eh
Sum of electronic and zero-point Energies -1032.369270 Eh
Sum of electronic and thermal Energies -1032.347499 Eh
Sum of electronic and thermal Enthalpies -1032.346555 Eh
Sum of electronic and thermal Free Energies -1032.419942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2337 1.5631 -0.3995 2.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8688 -127.4714 -145.8215 -30.8732 0.7129 -4.8747

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