GENERAL INFO

Title: 000265720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166395
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: -842.660031610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4720 -1.7844 -2.6661 4.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3098 -113.2662 -107.3311 -1.3216 6.7807 6.0444

JOB |

Energies

Energy Value Units
SCF Done: -842.660014134 Eh
Zero-point correction 0.255650 Eh
Thermal correction to Energy 0.272825 Eh
Thermal correction to Enthalpy 0.273769 Eh
Thermal correction to Gibbs Free Energy 0.208588 Eh
Sum of electronic and zero-point Energies -842.404364 Eh
Sum of electronic and thermal Energies -842.387189 Eh
Sum of electronic and thermal Enthalpies -842.386245 Eh
Sum of electronic and thermal Free Energies -842.451426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3971 -3.2643 0.0136 4.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0862 -103.9177 -117.4343 4.5568 0.2369 0.0217

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