GENERAL INFO

Title: 000273509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O4
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: -1181.86366806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4390 -0.1064 -0.9486 3.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9235 -147.4739 -142.3779 -7.9116 12.9163 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1181.86368285 Eh
Zero-point correction 0.339926 Eh
Thermal correction to Energy 0.363205 Eh
Thermal correction to Enthalpy 0.364150 Eh
Thermal correction to Gibbs Free Energy 0.282608 Eh
Sum of electronic and zero-point Energies -1181.523757 Eh
Sum of electronic and thermal Energies -1181.500478 Eh
Sum of electronic and thermal Enthalpies -1181.499533 Eh
Sum of electronic and thermal Free Energies -1181.581075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5370 0.3203 -0.3448 3.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7068 -149.7839 -145.1264 -5.9195 -5.7769 -1.1776

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