GENERAL INFO

Title: 000121926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92214
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: -1298.37271905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4697 1.9868 -0.3164 2.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5689 -149.5837 -162.6685 -5.7241 2.3802 4.3620

JOB |

Energies

Energy Value Units
SCF Done: -1298.37264505 Eh
Zero-point correction 0.400835 Eh
Thermal correction to Energy 0.427499 Eh
Thermal correction to Enthalpy 0.428443 Eh
Thermal correction to Gibbs Free Energy 0.339421 Eh
Sum of electronic and zero-point Energies -1297.971810 Eh
Sum of electronic and thermal Energies -1297.945147 Eh
Sum of electronic and thermal Enthalpies -1297.944202 Eh
Sum of electronic and thermal Free Energies -1298.033224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5462 1.9386 -0.4586 2.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8977 -147.9770 -163.2808 -5.0235 2.8446 3.3038

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