GENERAL INFO

Title: 000152591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 2 O 5
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: -1411.58197292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4519 -1.1358 -1.6380 2.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0670 -162.1907 -178.6146 -9.6987 -23.8327 -7.7456

JOB |

Energies

Energy Value Units
SCF Done: -1411.58195528 Eh
Zero-point correction 0.411291 Eh
Thermal correction to Energy 0.439111 Eh
Thermal correction to Enthalpy 0.440055 Eh
Thermal correction to Gibbs Free Energy 0.348547 Eh
Sum of electronic and zero-point Energies -1411.170664 Eh
Sum of electronic and thermal Energies -1411.142844 Eh
Sum of electronic and thermal Enthalpies -1411.141900 Eh
Sum of electronic and thermal Free Energies -1411.233408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5064 0.5630 -1.8984 2.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8933 -159.0585 -180.9650 -0.8676 25.6138 0.2861

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