GENERAL INFO

Title: 000246610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151609
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: -842.704708995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1779 0.0670 -3.8174 3.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1657 -99.0000 -115.4583 0.2143 0.4025 -1.3270

JOB |

Energies

Energy Value Units
SCF Done: -842.704699551 Eh
Zero-point correction 0.255049 Eh
Thermal correction to Energy 0.272418 Eh
Thermal correction to Enthalpy 0.273362 Eh
Thermal correction to Gibbs Free Energy 0.208255 Eh
Sum of electronic and zero-point Energies -842.449651 Eh
Sum of electronic and thermal Energies -842.432282 Eh
Sum of electronic and thermal Enthalpies -842.431337 Eh
Sum of electronic and thermal Free Energies -842.496445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2990 -0.0516 3.7783 3.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3016 -99.1210 -114.8857 -0.5052 1.1515 2.0131

Report data Creative Commons License
This HTML file Creative Commons License