GENERAL INFO

Title: 000259297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O3
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: -918.799296722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3721 -3.6086 0.0833 3.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8540 -96.5847 -124.6056 12.6322 -2.9641 -3.5841

JOB |

Energies

Energy Value Units
SCF Done: -918.799311414 Eh
Zero-point correction 0.268693 Eh
Thermal correction to Energy 0.286390 Eh
Thermal correction to Enthalpy 0.287334 Eh
Thermal correction to Gibbs Free Energy 0.222413 Eh
Sum of electronic and zero-point Energies -918.530619 Eh
Sum of electronic and thermal Energies -918.512922 Eh
Sum of electronic and thermal Enthalpies -918.511977 Eh
Sum of electronic and thermal Free Energies -918.576898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1139 -3.8459 0.3288 3.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5514 -105.2629 -125.1212 -15.4816 -0.4294 -1.3416

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