GENERAL INFO

Title: 000080389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -842.690001740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0198 2.2537 1.1279 3.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6139 -112.0082 -109.2604 10.4738 6.2494 2.0008

JOB |

Energies

Energy Value Units
SCF Done: -842.690021363 Eh
Zero-point correction 0.256006 Eh
Thermal correction to Energy 0.273236 Eh
Thermal correction to Enthalpy 0.274180 Eh
Thermal correction to Gibbs Free Energy 0.208464 Eh
Sum of electronic and zero-point Energies -842.434015 Eh
Sum of electronic and thermal Energies -842.416785 Eh
Sum of electronic and thermal Enthalpies -842.415841 Eh
Sum of electronic and thermal Free Energies -842.481557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8654 -1.8949 1.8339 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0776 -108.3311 -114.7524 -9.3290 4.9666 0.6911

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