GENERAL INFO

Title: 000252235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O2
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: -1031.55414958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 5.5823 -0.0008 5.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6395 -156.9965 -139.7309 -0.0023 5.2436 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1031.55415418 Eh
Zero-point correction 0.334880 Eh
Thermal correction to Energy 0.353945 Eh
Thermal correction to Enthalpy 0.354889 Eh
Thermal correction to Gibbs Free Energy 0.287539 Eh
Sum of electronic and zero-point Energies -1031.219274 Eh
Sum of electronic and thermal Energies -1031.200209 Eh
Sum of electronic and thermal Enthalpies -1031.199265 Eh
Sum of electronic and thermal Free Energies -1031.266615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.5821 0.0000 5.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4626 -156.4453 -139.9081 -0.0001 4.7612 0.0000

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