GENERAL INFO

Title: 000061159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45043
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: -765.382234500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1477 1.2129 0.4816 3.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0770 -101.3096 -91.9707 2.5840 3.9726 -1.6445

JOB |

Energies

Energy Value Units
SCF Done: -765.382196171 Eh
Zero-point correction 0.221593 Eh
Thermal correction to Energy 0.236661 Eh
Thermal correction to Enthalpy 0.237605 Eh
Thermal correction to Gibbs Free Energy 0.176977 Eh
Sum of electronic and zero-point Energies -765.160603 Eh
Sum of electronic and thermal Energies -765.145535 Eh
Sum of electronic and thermal Enthalpies -765.144591 Eh
Sum of electronic and thermal Free Energies -765.205219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1244 -0.8289 1.0761 3.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9761 -93.4457 -100.0732 -3.8643 1.4131 3.7354

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