GENERAL INFO

Title: 000181857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -803.436415977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2214 -2.4852 -1.8971 3.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9277 -99.2754 -107.7033 -2.9209 -0.9672 -5.6104

JOB |

Energies

Energy Value Units
SCF Done: -803.436428623 Eh
Zero-point correction 0.228566 Eh
Thermal correction to Energy 0.243899 Eh
Thermal correction to Enthalpy 0.244843 Eh
Thermal correction to Gibbs Free Energy 0.185500 Eh
Sum of electronic and zero-point Energies -803.207863 Eh
Sum of electronic and thermal Energies -803.192530 Eh
Sum of electronic and thermal Enthalpies -803.191585 Eh
Sum of electronic and thermal Free Energies -803.250929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1528 -2.4964 1.8892 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7033 -99.3223 -107.8389 2.0196 -0.8940 5.6765

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