GENERAL INFO

Title: 000043511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -843.658766879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6539 -0.4707 -0.4430 0.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9539 -100.7425 -125.5029 -0.0341 3.1697 7.9887

JOB |

Energies

Energy Value Units
SCF Done: -843.658742484 Eh
Zero-point correction 0.266496 Eh
Thermal correction to Energy 0.282160 Eh
Thermal correction to Enthalpy 0.283104 Eh
Thermal correction to Gibbs Free Energy 0.223866 Eh
Sum of electronic and zero-point Energies -843.392246 Eh
Sum of electronic and thermal Energies -843.376583 Eh
Sum of electronic and thermal Enthalpies -843.375638 Eh
Sum of electronic and thermal Free Energies -843.434877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6638 0.4625 0.4371 0.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7897 -100.5187 -125.6798 0.1022 -2.9780 7.7847

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