GENERAL INFO

Title: 000174540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -882.724770356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6072 1.0315 -1.4367 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9453 -102.8616 -136.9853 6.7507 -5.7325 -4.9726

JOB |

Energies

Energy Value Units
SCF Done: -882.724776564 Eh
Zero-point correction 0.281818 Eh
Thermal correction to Energy 0.297624 Eh
Thermal correction to Enthalpy 0.298568 Eh
Thermal correction to Gibbs Free Energy 0.239315 Eh
Sum of electronic and zero-point Energies -882.442958 Eh
Sum of electronic and thermal Energies -882.427152 Eh
Sum of electronic and thermal Enthalpies -882.426208 Eh
Sum of electronic and thermal Free Energies -882.485462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6500 -1.0284 -1.4202 1.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4338 -103.4943 -137.0550 6.6431 6.0036 3.9363

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