GENERAL INFO

Title: 000069779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1070.07056346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 3.8287 0.0051 3.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8428 -127.3960 -145.3115 0.0133 1.3173 0.0833

JOB |

Energies

Energy Value Units
SCF Done: -1070.07056739 Eh
Zero-point correction 0.283983 Eh
Thermal correction to Energy 0.303837 Eh
Thermal correction to Enthalpy 0.304781 Eh
Thermal correction to Gibbs Free Energy 0.231680 Eh
Sum of electronic and zero-point Energies -1069.786584 Eh
Sum of electronic and thermal Energies -1069.766731 Eh
Sum of electronic and thermal Enthalpies -1069.765787 Eh
Sum of electronic and thermal Free Energies -1069.838888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -3.8287 -0.0040 3.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8054 -126.6407 -145.3493 -0.0004 0.0047 -0.0392

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