GENERAL INFO

Title: 000077388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 2
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: -919.765869744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0261 -1.8824 6.3746 6.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1506 -126.3363 -133.3330 -0.0693 -0.2153 -2.0869

JOB |

Energies

Energy Value Units
SCF Done: -919.765844317 Eh
Zero-point correction 0.276559 Eh
Thermal correction to Energy 0.294194 Eh
Thermal correction to Enthalpy 0.295138 Eh
Thermal correction to Gibbs Free Energy 0.228728 Eh
Sum of electronic and zero-point Energies -919.489286 Eh
Sum of electronic and thermal Energies -919.471650 Eh
Sum of electronic and thermal Enthalpies -919.470706 Eh
Sum of electronic and thermal Free Energies -919.537116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.5676 1.0219 6.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1541 -130.3665 -128.8312 0.0029 0.0155 2.7548

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