GENERAL INFO

Title: 000133877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 2 O 4
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: -1298.41144225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3117 2.5942 0.7824 3.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5334 -152.1736 -173.8901 18.2272 -29.2575 7.1573

JOB |

Energies

Energy Value Units
SCF Done: -1298.41137850 Eh
Zero-point correction 0.398600 Eh
Thermal correction to Energy 0.425706 Eh
Thermal correction to Enthalpy 0.426650 Eh
Thermal correction to Gibbs Free Energy 0.334996 Eh
Sum of electronic and zero-point Energies -1298.012779 Eh
Sum of electronic and thermal Energies -1297.985673 Eh
Sum of electronic and thermal Enthalpies -1297.984728 Eh
Sum of electronic and thermal Free Energies -1298.076382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3166 2.2618 -1.4839 3.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5178 -157.0360 -167.5563 -10.4773 -33.1862 -10.8700

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