GENERAL INFO

Title: 000102928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83965
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: -842.676023635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0811 -2.7709 -1.6544 3.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9674 -118.4659 -104.0741 -9.4493 8.1932 3.0142

JOB |

Energies

Energy Value Units
SCF Done: -842.676046299 Eh
Zero-point correction 0.257598 Eh
Thermal correction to Energy 0.273596 Eh
Thermal correction to Enthalpy 0.274540 Eh
Thermal correction to Gibbs Free Energy 0.212839 Eh
Sum of electronic and zero-point Energies -842.418449 Eh
Sum of electronic and thermal Energies -842.402451 Eh
Sum of electronic and thermal Enthalpies -842.401507 Eh
Sum of electronic and thermal Free Energies -842.463207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1155 -3.1266 -0.7045 3.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1598 -115.1596 -107.4769 -6.8328 10.4399 6.6027

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