GENERAL INFO

Title: 000091572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1072.42718953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1363 -0.3163 -3.1386 3.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7990 -117.1882 -143.0871 1.2739 8.2876 2.4452

JOB |

Energies

Energy Value Units
SCF Done: -1072.42727676 Eh
Zero-point correction 0.329599 Eh
Thermal correction to Energy 0.349439 Eh
Thermal correction to Enthalpy 0.350383 Eh
Thermal correction to Gibbs Free Energy 0.281666 Eh
Sum of electronic and zero-point Energies -1072.097678 Eh
Sum of electronic and thermal Energies -1072.077838 Eh
Sum of electronic and thermal Enthalpies -1072.076894 Eh
Sum of electronic and thermal Free Energies -1072.145610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2425 -0.4244 3.1194 3.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2717 -117.0209 -143.5014 -1.2355 7.7303 -1.6237

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