GENERAL INFO

Title: 000211767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O3
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: -1107.82038057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4444 -0.7688 -3.5403 3.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1316 -137.5451 -144.4527 0.1685 -3.0035 3.8917

JOB |

Energies

Energy Value Units
SCF Done: -1107.82037361 Eh
Zero-point correction 0.355243 Eh
Thermal correction to Energy 0.379131 Eh
Thermal correction to Enthalpy 0.380075 Eh
Thermal correction to Gibbs Free Energy 0.300458 Eh
Sum of electronic and zero-point Energies -1107.465130 Eh
Sum of electronic and thermal Energies -1107.441243 Eh
Sum of electronic and thermal Enthalpies -1107.440299 Eh
Sum of electronic and thermal Free Energies -1107.519915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3949 1.3400 3.3727 3.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9104 -136.5011 -146.1784 0.6767 1.6614 2.3925

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