GENERAL INFO

Title: 000030544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20771
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: -882.719862616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1981 -0.7491 -1.4496 1.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7191 -101.4028 -137.1189 4.1951 3.8379 5.4448

JOB |

Energies

Energy Value Units
SCF Done: -882.719814395 Eh
Zero-point correction 0.282639 Eh
Thermal correction to Energy 0.298396 Eh
Thermal correction to Enthalpy 0.299341 Eh
Thermal correction to Gibbs Free Energy 0.239416 Eh
Sum of electronic and zero-point Energies -882.437175 Eh
Sum of electronic and thermal Energies -882.421418 Eh
Sum of electronic and thermal Enthalpies -882.420474 Eh
Sum of electronic and thermal Free Energies -882.480399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 0.7394 -1.4497 1.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3315 -101.9571 -137.0678 4.3139 -4.1922 -5.1098

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