GENERAL INFO

Title: 000271438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O4
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: -1070.09122022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7643 0.6302 -0.4029 1.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2183 -137.3108 -132.8999 10.8951 -0.1934 0.9326

JOB |

Energies

Energy Value Units
SCF Done: -1070.09128828 Eh
Zero-point correction 0.283997 Eh
Thermal correction to Energy 0.304074 Eh
Thermal correction to Enthalpy 0.305018 Eh
Thermal correction to Gibbs Free Energy 0.233450 Eh
Sum of electronic and zero-point Energies -1069.807291 Eh
Sum of electronic and thermal Energies -1069.787214 Eh
Sum of electronic and thermal Enthalpies -1069.786270 Eh
Sum of electronic and thermal Free Energies -1069.857838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7198 -0.5854 0.5333 1.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5382 -137.4713 -133.4082 -10.2331 0.6437 2.2310

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