GENERAL INFO

Title: 000187303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111742
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: -918.743593507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0364 -0.5967 0.9123 1.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0250 -109.6105 -127.7485 -8.1511 -19.1841 1.4798

JOB |

Energies

Energy Value Units
SCF Done: -918.743611609 Eh
Zero-point correction 0.269754 Eh
Thermal correction to Energy 0.285973 Eh
Thermal correction to Enthalpy 0.286917 Eh
Thermal correction to Gibbs Free Energy 0.226700 Eh
Sum of electronic and zero-point Energies -918.473858 Eh
Sum of electronic and thermal Energies -918.457639 Eh
Sum of electronic and thermal Enthalpies -918.456695 Eh
Sum of electronic and thermal Free Energies -918.516912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0156 0.5827 -0.9442 1.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3065 -109.6301 -127.1166 8.5906 19.1160 1.0363

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