GENERAL INFO

Title: 000154935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -918.778365706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6559 -1.6366 2.4981 3.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1810 -109.4509 -130.8998 2.0038 -13.0065 1.4868

JOB |

Energies

Energy Value Units
SCF Done: -918.778394542 Eh
Zero-point correction 0.271393 Eh
Thermal correction to Energy 0.287490 Eh
Thermal correction to Enthalpy 0.288434 Eh
Thermal correction to Gibbs Free Energy 0.228500 Eh
Sum of electronic and zero-point Energies -918.507002 Eh
Sum of electronic and thermal Energies -918.490905 Eh
Sum of electronic and thermal Enthalpies -918.489960 Eh
Sum of electronic and thermal Free Energies -918.549895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6211 1.6738 2.4823 3.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5466 -109.3399 -130.7383 2.1493 12.8554 -1.4926

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