GENERAL INFO

Title: 000133386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1184.45330701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3688 -8.5709 1.0829 9.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8817 -133.7098 -155.3985 -11.1083 1.8272 -3.7258

JOB |

Energies

Energy Value Units
SCF Done: -1184.45331405 Eh
Zero-point correction 0.316243 Eh
Thermal correction to Energy 0.338428 Eh
Thermal correction to Enthalpy 0.339372 Eh
Thermal correction to Gibbs Free Energy 0.265303 Eh
Sum of electronic and zero-point Energies -1184.137071 Eh
Sum of electronic and thermal Energies -1184.114886 Eh
Sum of electronic and thermal Enthalpies -1184.113942 Eh
Sum of electronic and thermal Free Energies -1184.188011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9087 8.4083 -0.0017 9.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4459 -135.6440 -155.9860 -12.7565 0.0360 0.0056

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