GENERAL INFO

Title: 000147160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -768.553446565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3222 2.9264 0.0011 5.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1854 -96.5847 -114.4640 -13.1634 -0.0057 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -768.553448056 Eh
Zero-point correction 0.262749 Eh
Thermal correction to Energy 0.277416 Eh
Thermal correction to Enthalpy 0.278360 Eh
Thermal correction to Gibbs Free Energy 0.221352 Eh
Sum of electronic and zero-point Energies -768.290699 Eh
Sum of electronic and thermal Energies -768.276032 Eh
Sum of electronic and thermal Enthalpies -768.275088 Eh
Sum of electronic and thermal Free Energies -768.332096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3523 2.8813 0.0011 5.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1980 -96.6374 -114.4639 -13.0847 -0.0054 -0.0013

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