GENERAL INFO

Title: 000072774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -1107.17060976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6412 3.8960 0.0704 6.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6622 -139.3100 -140.5270 -15.1608 4.7519 4.7815

JOB |

Energies

Energy Value Units
SCF Done: -1107.17060616 Eh
Zero-point correction 0.282151 Eh
Thermal correction to Energy 0.302039 Eh
Thermal correction to Enthalpy 0.302983 Eh
Thermal correction to Gibbs Free Energy 0.233969 Eh
Sum of electronic and zero-point Energies -1106.888455 Eh
Sum of electronic and thermal Energies -1106.868567 Eh
Sum of electronic and thermal Enthalpies -1106.867623 Eh
Sum of electronic and thermal Free Energies -1106.936638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6663 -3.8631 0.1628 6.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7275 -139.9463 -140.2980 -15.6930 -4.2717 -4.7456

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