GENERAL INFO

Title: 000248778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150316
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: -842.623153583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7065 -4.6293 -0.9448 4.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3812 -117.6350 -104.9509 -0.4471 -14.3473 -4.2793

JOB |

Energies

Energy Value Units
SCF Done: -842.623128025 Eh
Zero-point correction 0.255570 Eh
Thermal correction to Energy 0.272362 Eh
Thermal correction to Enthalpy 0.273306 Eh
Thermal correction to Gibbs Free Energy 0.208181 Eh
Sum of electronic and zero-point Energies -842.367558 Eh
Sum of electronic and thermal Energies -842.350766 Eh
Sum of electronic and thermal Enthalpies -842.349822 Eh
Sum of electronic and thermal Free Energies -842.414947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7835 3.6592 -2.9700 4.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3397 -114.5943 -109.5083 12.1215 7.7495 7.6039

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