GENERAL INFO

Title: 000002202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -764.212874339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0890 4.5599 -0.0008 6.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3816 -95.0688 -101.9458 10.4385 0.0050 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -764.212880344 Eh
Zero-point correction 0.201606 Eh
Thermal correction to Energy 0.214523 Eh
Thermal correction to Enthalpy 0.215467 Eh
Thermal correction to Gibbs Free Energy 0.161788 Eh
Sum of electronic and zero-point Energies -764.011274 Eh
Sum of electronic and thermal Energies -763.998358 Eh
Sum of electronic and thermal Enthalpies -763.997413 Eh
Sum of electronic and thermal Free Energies -764.051092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0453 -4.5988 -0.0008 6.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2647 -94.7423 -101.9458 10.0736 -0.0051 -0.0093

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