GENERAL INFO

Title: 000107860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1071.29103720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3325 0.2613 1.0583 1.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1534 -132.1105 -146.5294 2.1717 -3.7035 2.2990

JOB |

Energies

Energy Value Units
SCF Done: -1071.29099417 Eh
Zero-point correction 0.310392 Eh
Thermal correction to Energy 0.329233 Eh
Thermal correction to Enthalpy 0.330177 Eh
Thermal correction to Gibbs Free Energy 0.264936 Eh
Sum of electronic and zero-point Energies -1070.980602 Eh
Sum of electronic and thermal Energies -1070.961761 Eh
Sum of electronic and thermal Enthalpies -1070.960817 Eh
Sum of electronic and thermal Free Energies -1071.026058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3110 -0.2656 -1.0636 1.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3382 -132.1565 -146.3946 -1.8363 4.1487 2.3711

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