GENERAL INFO

Title: 000272914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170893
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: -1257.01664238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1987 0.5278 0.7060 6.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1609 -165.7343 -151.5498 7.7194 -8.2975 2.4283

JOB |

Energies

Energy Value Units
SCF Done: -1257.01666994 Eh
Zero-point correction 0.342892 Eh
Thermal correction to Energy 0.367547 Eh
Thermal correction to Enthalpy 0.368491 Eh
Thermal correction to Gibbs Free Energy 0.283848 Eh
Sum of electronic and zero-point Energies -1256.673778 Eh
Sum of electronic and thermal Energies -1256.649123 Eh
Sum of electronic and thermal Enthalpies -1256.648179 Eh
Sum of electronic and thermal Free Energies -1256.732822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1615 1.0476 -0.3595 6.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7817 -159.1091 -158.0904 -3.8559 -11.7543 -6.9825

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