GENERAL INFO

Title: 000186921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -765.346370981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2034 -0.9192 0.8450 3.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0353 -83.7796 -102.9878 2.8075 -3.4525 10.1754

JOB |

Energies

Energy Value Units
SCF Done: -765.346418618 Eh
Zero-point correction 0.224703 Eh
Thermal correction to Energy 0.238053 Eh
Thermal correction to Enthalpy 0.238997 Eh
Thermal correction to Gibbs Free Energy 0.185431 Eh
Sum of electronic and zero-point Energies -765.121715 Eh
Sum of electronic and thermal Energies -765.108366 Eh
Sum of electronic and thermal Enthalpies -765.107422 Eh
Sum of electronic and thermal Free Energies -765.160987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1894 1.0987 -0.6656 3.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6044 -84.1712 -102.8487 -4.6608 2.6194 9.9226

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