GENERAL INFO

Title: 000098059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62203
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: -803.417642696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2252 4.1365 1.3647 4.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7925 -95.0423 -110.0966 13.1338 1.5864 4.3893

JOB |

Energies

Energy Value Units
SCF Done: -803.417622603 Eh
Zero-point correction 0.227544 Eh
Thermal correction to Energy 0.243261 Eh
Thermal correction to Enthalpy 0.244206 Eh
Thermal correction to Gibbs Free Energy 0.181887 Eh
Sum of electronic and zero-point Energies -803.190079 Eh
Sum of electronic and thermal Energies -803.174361 Eh
Sum of electronic and thermal Enthalpies -803.173417 Eh
Sum of electronic and thermal Free Energies -803.235735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3315 4.3242 -0.0585 4.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4108 -93.0042 -111.3872 13.8980 -0.1596 0.4585

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