GENERAL INFO

Title: 000044360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1145.06231665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7408 2.1436 1.3434 3.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9160 -128.4560 -157.5710 -9.4833 -6.3942 -6.7228

JOB |

Energies

Energy Value Units
SCF Done: -1145.06231537 Eh
Zero-point correction 0.276876 Eh
Thermal correction to Energy 0.296029 Eh
Thermal correction to Enthalpy 0.296974 Eh
Thermal correction to Gibbs Free Energy 0.229148 Eh
Sum of electronic and zero-point Energies -1144.785440 Eh
Sum of electronic and thermal Energies -1144.766286 Eh
Sum of electronic and thermal Enthalpies -1144.765342 Eh
Sum of electronic and thermal Free Energies -1144.833167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7297 -2.1277 1.3906 3.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0553 -128.2092 -157.8744 -9.0040 5.9118 6.6845

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