GENERAL INFO

Title: 000265082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O5
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: -1257.00123438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5558 2.7485 1.1657 8.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0066 -147.3637 -165.4104 -17.4658 -4.2887 -5.0832

JOB |

Energies

Energy Value Units
SCF Done: -1257.00119425 Eh
Zero-point correction 0.343697 Eh
Thermal correction to Energy 0.367087 Eh
Thermal correction to Enthalpy 0.368031 Eh
Thermal correction to Gibbs Free Energy 0.290971 Eh
Sum of electronic and zero-point Energies -1256.657498 Eh
Sum of electronic and thermal Energies -1256.634107 Eh
Sum of electronic and thermal Enthalpies -1256.633163 Eh
Sum of electronic and thermal Free Energies -1256.710224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4038 -3.3446 0.0405 8.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2721 -153.1372 -162.3681 18.8545 1.2254 -6.8461

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