GENERAL INFO

Title: 000295375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO4
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: -1165.78228933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2618 -1.0356 1.5559 2.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1387 -151.6829 -141.8219 -14.3256 16.5584 -11.6850

JOB |

Energies

Energy Value Units
SCF Done: -1165.78221804 Eh
Zero-point correction 0.350882 Eh
Thermal correction to Energy 0.373290 Eh
Thermal correction to Enthalpy 0.374234 Eh
Thermal correction to Gibbs Free Energy 0.295635 Eh
Sum of electronic and zero-point Energies -1165.431336 Eh
Sum of electronic and thermal Energies -1165.408928 Eh
Sum of electronic and thermal Enthalpies -1165.407984 Eh
Sum of electronic and thermal Free Energies -1165.486583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2628 1.8621 0.1320 2.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2839 -134.2634 -159.2842 -21.7617 1.2492 1.8691

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