GENERAL INFO

Title: 000008363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8770
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: -765.378486971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2238 -2.5741 0.2481 2.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3163 -101.2331 -95.3857 0.0646 0.2725 1.9703

JOB |

Energies

Energy Value Units
SCF Done: -765.378494968 Eh
Zero-point correction 0.222744 Eh
Thermal correction to Energy 0.237566 Eh
Thermal correction to Enthalpy 0.238510 Eh
Thermal correction to Gibbs Free Energy 0.177048 Eh
Sum of electronic and zero-point Energies -765.155751 Eh
Sum of electronic and thermal Energies -765.140929 Eh
Sum of electronic and thermal Enthalpies -765.139985 Eh
Sum of electronic and thermal Free Energies -765.201447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1597 2.6097 -0.1740 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4293 -101.0857 -95.2812 -0.8717 -0.1935 1.8353

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