GENERAL INFO

Title: 000097949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -804.644407600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6473 1.6972 -2.1740 2.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7296 -99.8428 -102.0907 -3.9410 8.6938 -3.9532

JOB |

Energies

Energy Value Units
SCF Done: -804.644433551 Eh
Zero-point correction 0.251236 Eh
Thermal correction to Energy 0.267261 Eh
Thermal correction to Enthalpy 0.268205 Eh
Thermal correction to Gibbs Free Energy 0.205537 Eh
Sum of electronic and zero-point Energies -804.393198 Eh
Sum of electronic and thermal Energies -804.377173 Eh
Sum of electronic and thermal Enthalpies -804.376228 Eh
Sum of electronic and thermal Free Energies -804.438897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6348 -2.3225 1.4933 2.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5601 -97.5924 -104.2533 6.3537 -6.8146 -2.4230

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