GENERAL INFO

Title: 000037457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 1
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: -844.568853438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3242 -2.4852 0.6012 3.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1433 -106.9827 -125.2608 12.8450 -4.2816 1.1699

JOB |

Energies

Energy Value Units
SCF Done: -844.568869327 Eh
Zero-point correction 0.275748 Eh
Thermal correction to Energy 0.290285 Eh
Thermal correction to Enthalpy 0.291229 Eh
Thermal correction to Gibbs Free Energy 0.234927 Eh
Sum of electronic and zero-point Energies -844.293121 Eh
Sum of electronic and thermal Energies -844.278584 Eh
Sum of electronic and thermal Enthalpies -844.277640 Eh
Sum of electronic and thermal Free Energies -844.333943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2667 -2.5377 -0.6017 3.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0669 -107.6404 -125.2685 -12.9858 -4.1573 -1.3158

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