GENERAL INFO

Title: 000070852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46718
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: -842.705476771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4231 0.0679 -4.3967 4.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2481 -101.6119 -116.0767 3.0695 6.2845 0.2205

JOB |

Energies

Energy Value Units
SCF Done: -842.705441304 Eh
Zero-point correction 0.255802 Eh
Thermal correction to Energy 0.273069 Eh
Thermal correction to Enthalpy 0.274013 Eh
Thermal correction to Gibbs Free Energy 0.207846 Eh
Sum of electronic and zero-point Energies -842.449639 Eh
Sum of electronic and thermal Energies -842.432372 Eh
Sum of electronic and thermal Enthalpies -842.431428 Eh
Sum of electronic and thermal Free Energies -842.497596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4261 2.0604 -3.8843 4.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0598 -104.9547 -113.5140 -1.0031 7.1561 5.9537

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