GENERAL INFO

Title: 000239653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.686733540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6456 1.9388 -4.2029 6.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0632 -100.0131 -117.5499 2.8739 -9.4997 -2.5806

JOB |

Energies

Energy Value Units
SCF Done: -842.686735592 Eh
Zero-point correction 0.253500 Eh
Thermal correction to Energy 0.271167 Eh
Thermal correction to Enthalpy 0.272112 Eh
Thermal correction to Gibbs Free Energy 0.205837 Eh
Sum of electronic and zero-point Energies -842.433236 Eh
Sum of electronic and thermal Energies -842.415568 Eh
Sum of electronic and thermal Enthalpies -842.414624 Eh
Sum of electronic and thermal Free Energies -842.480899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5403 1.6030 -4.4517 6.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4630 -101.8337 -116.8092 2.4424 -9.6910 -3.7252

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