GENERAL INFO

Title: 000184131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 3
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: -919.959057199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0551 -0.0398 -3.9691 5.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3323 -118.2351 -129.3441 -2.5134 -4.5325 1.2639

JOB |

Energies

Energy Value Units
SCF Done: -919.959116172 Eh
Zero-point correction 0.289304 Eh
Thermal correction to Energy 0.308156 Eh
Thermal correction to Enthalpy 0.309100 Eh
Thermal correction to Gibbs Free Energy 0.241248 Eh
Sum of electronic and zero-point Energies -919.669812 Eh
Sum of electronic and thermal Energies -919.650960 Eh
Sum of electronic and thermal Enthalpies -919.650016 Eh
Sum of electronic and thermal Free Energies -919.717869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8649 3.8171 -1.5196 5.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8120 -126.6538 -121.3477 -2.9464 1.7596 5.0228

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