GENERAL INFO

Title: 000173910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107462
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: -918.818955633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8663 -2.1370 0.1412 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7406 -123.1149 -120.6532 13.2694 -2.7839 0.3089

JOB |

Energies

Energy Value Units
SCF Done: -918.818903714 Eh
Zero-point correction 0.269532 Eh
Thermal correction to Energy 0.287070 Eh
Thermal correction to Enthalpy 0.288014 Eh
Thermal correction to Gibbs Free Energy 0.221209 Eh
Sum of electronic and zero-point Energies -918.549371 Eh
Sum of electronic and thermal Energies -918.531834 Eh
Sum of electronic and thermal Enthalpies -918.530890 Eh
Sum of electronic and thermal Free Energies -918.597694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8817 -2.0559 0.5791 2.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4648 -122.7254 -120.8790 -14.2907 1.0677 1.0823

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