GENERAL INFO

Title: 000171781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 23 N 1 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: -1472.64881486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5320 -1.8377 0.4162 6.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8683 -201.7352 -194.3535 -3.7640 -0.2484 -2.7767

JOB |

Energies

Energy Value Units
SCF Done: -1472.64883067 Eh
Zero-point correction 0.441618 Eh
Thermal correction to Energy 0.470250 Eh
Thermal correction to Enthalpy 0.471194 Eh
Thermal correction to Gibbs Free Energy 0.380365 Eh
Sum of electronic and zero-point Energies -1472.207213 Eh
Sum of electronic and thermal Energies -1472.178581 Eh
Sum of electronic and thermal Enthalpies -1472.177636 Eh
Sum of electronic and thermal Free Energies -1472.268465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5407 -1.8288 0.2976 6.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2893 -201.8141 -194.4402 -4.0219 0.6945 -2.6830

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