GENERAL INFO

Title: 000150804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -844.866850031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2058 1.4908 -0.1867 2.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1409 -99.3397 -127.7953 -3.5562 -0.6763 -0.1188

JOB |

Energies

Energy Value Units
SCF Done: -844.866930155 Eh
Zero-point correction 0.290247 Eh
Thermal correction to Energy 0.306149 Eh
Thermal correction to Enthalpy 0.307093 Eh
Thermal correction to Gibbs Free Energy 0.247922 Eh
Sum of electronic and zero-point Energies -844.576683 Eh
Sum of electronic and thermal Energies -844.560781 Eh
Sum of electronic and thermal Enthalpies -844.559837 Eh
Sum of electronic and thermal Free Energies -844.619008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2504 -1.4245 0.1710 2.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6044 -99.6234 -127.7953 2.9884 0.7624 0.1448

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