GENERAL INFO

Title: 000270728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O5
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: -1185.65141187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3233 3.2487 -3.0935 4.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7405 -156.9039 -150.7777 -20.7401 25.0688 13.1111

JOB |

Energies

Energy Value Units
SCF Done: -1185.65140255 Eh
Zero-point correction 0.336926 Eh
Thermal correction to Energy 0.359913 Eh
Thermal correction to Enthalpy 0.360857 Eh
Thermal correction to Gibbs Free Energy 0.279361 Eh
Sum of electronic and zero-point Energies -1185.314476 Eh
Sum of electronic and thermal Energies -1185.291490 Eh
Sum of electronic and thermal Enthalpies -1185.290546 Eh
Sum of electronic and thermal Free Energies -1185.372042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1186 4.2173 1.5578 4.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5153 -162.4027 -142.6964 31.0044 15.3152 -6.5671

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