GENERAL INFO

Title: 000258017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161328
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: -1070.08267172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.4516 -0.0054 1.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8456 -135.0643 -150.2504 -0.0603 19.1184 0.0569

JOB |

Energies

Energy Value Units
SCF Done: -1070.08261068 Eh
Zero-point correction 0.284175 Eh
Thermal correction to Energy 0.303256 Eh
Thermal correction to Enthalpy 0.304200 Eh
Thermal correction to Gibbs Free Energy 0.235366 Eh
Sum of electronic and zero-point Energies -1069.798436 Eh
Sum of electronic and thermal Energies -1069.779355 Eh
Sum of electronic and thermal Enthalpies -1069.778410 Eh
Sum of electronic and thermal Free Energies -1069.847245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0005 1.4514 1.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2532 -152.8485 -135.7705 14.8329 0.0028 -0.0041

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