GENERAL INFO

Title: 000170935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108163
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: -842.651814500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5213 -5.9096 -0.2216 6.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0204 -116.3139 -111.8334 2.4896 0.4447 1.3633

JOB |

Energies

Energy Value Units
SCF Done: -842.651816741 Eh
Zero-point correction 0.255601 Eh
Thermal correction to Energy 0.271722 Eh
Thermal correction to Enthalpy 0.272666 Eh
Thermal correction to Gibbs Free Energy 0.211939 Eh
Sum of electronic and zero-point Energies -842.396216 Eh
Sum of electronic and thermal Energies -842.380095 Eh
Sum of electronic and thermal Enthalpies -842.379151 Eh
Sum of electronic and thermal Free Energies -842.439877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3315 -5.9428 -0.4439 6.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5894 -116.7672 -111.7159 1.1443 0.6504 1.2142

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