GENERAL INFO

Title: 000055755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 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: -1526.89657178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4652 5.7445 0.0302 7.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4160 -192.9250 -195.0655 3.9303 4.1810 -1.0947

JOB |

Energies

Energy Value Units
SCF Done: -1526.89647411 Eh
Zero-point correction 0.448724 Eh
Thermal correction to Energy 0.479422 Eh
Thermal correction to Enthalpy 0.480366 Eh
Thermal correction to Gibbs Free Energy 0.380692 Eh
Sum of electronic and zero-point Energies -1526.447751 Eh
Sum of electronic and thermal Energies -1526.417052 Eh
Sum of electronic and thermal Enthalpies -1526.416108 Eh
Sum of electronic and thermal Free Energies -1526.515782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0641 -5.1080 0.0829 7.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6414 -190.9271 -195.1197 6.4771 -3.8402 0.4264

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