GENERAL INFO

Title: 000115324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 4
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: -1068.91827083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3228 -2.1367 -0.8538 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5043 -117.3162 -144.5398 2.6355 2.6938 3.1533

JOB |

Energies

Energy Value Units
SCF Done: -1068.91826537 Eh
Zero-point correction 0.265266 Eh
Thermal correction to Energy 0.283296 Eh
Thermal correction to Enthalpy 0.284240 Eh
Thermal correction to Gibbs Free Energy 0.220977 Eh
Sum of electronic and zero-point Energies -1068.652999 Eh
Sum of electronic and thermal Energies -1068.634969 Eh
Sum of electronic and thermal Enthalpies -1068.634025 Eh
Sum of electronic and thermal Free Energies -1068.697289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3276 2.1430 0.8302 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8885 -117.2298 -144.6196 -2.3465 -2.4804 2.8680

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