GENERAL INFO

Title: 000097041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62055
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: -768.540286928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9269 -1.7143 -0.6283 4.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7716 -93.7300 -114.5334 7.5113 2.3095 -2.5281

JOB |

Energies

Energy Value Units
SCF Done: -768.540301174 Eh
Zero-point correction 0.264368 Eh
Thermal correction to Energy 0.278222 Eh
Thermal correction to Enthalpy 0.279166 Eh
Thermal correction to Gibbs Free Energy 0.223922 Eh
Sum of electronic and zero-point Energies -768.275933 Eh
Sum of electronic and thermal Energies -768.262079 Eh
Sum of electronic and thermal Enthalpies -768.261135 Eh
Sum of electronic and thermal Free Energies -768.316379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8908 -1.7994 0.6141 4.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8904 -94.2684 -114.5155 -8.1660 2.1876 2.5820

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