GENERAL INFO

Title: 000124593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1262.94430111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 -0.7561 0.3093 1.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8286 -150.0764 -164.4494 24.9013 11.9096 -1.9387

JOB |

Energies

Energy Value Units
SCF Done: -1262.94430591 Eh
Zero-point correction 0.369794 Eh
Thermal correction to Energy 0.395174 Eh
Thermal correction to Enthalpy 0.396118 Eh
Thermal correction to Gibbs Free Energy 0.311953 Eh
Sum of electronic and zero-point Energies -1262.574512 Eh
Sum of electronic and thermal Energies -1262.549132 Eh
Sum of electronic and thermal Enthalpies -1262.548188 Eh
Sum of electronic and thermal Free Energies -1262.632352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0449 0.7661 0.3241 1.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9799 -149.5036 -164.5303 24.4706 -11.7685 2.0557

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