GENERAL INFO

Title: 000043246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29400
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: -842.705530842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4978 2.0257 3.5633 4.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0205 -106.7083 -112.0016 0.1650 -5.8964 -6.3079

JOB |

Energies

Energy Value Units
SCF Done: -842.705520109 Eh
Zero-point correction 0.255870 Eh
Thermal correction to Energy 0.273151 Eh
Thermal correction to Enthalpy 0.274095 Eh
Thermal correction to Gibbs Free Energy 0.207690 Eh
Sum of electronic and zero-point Energies -842.449650 Eh
Sum of electronic and thermal Energies -842.432369 Eh
Sum of electronic and thermal Enthalpies -842.431425 Eh
Sum of electronic and thermal Free Energies -842.497830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6012 1.0582 3.8926 4.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4062 -103.1988 -115.9712 3.8447 5.4253 -2.3397

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