GENERAL INFO

Title: 000254072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O4
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: -993.899471252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0302 -1.5123 0.0081 1.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5700 -123.3279 -120.6035 0.0612 -15.6818 -0.1393

JOB |

Energies

Energy Value Units
SCF Done: -993.899426982 Eh
Zero-point correction 0.270422 Eh
Thermal correction to Energy 0.288495 Eh
Thermal correction to Enthalpy 0.289439 Eh
Thermal correction to Gibbs Free Energy 0.222102 Eh
Sum of electronic and zero-point Energies -993.629005 Eh
Sum of electronic and thermal Energies -993.610932 Eh
Sum of electronic and thermal Enthalpies -993.609988 Eh
Sum of electronic and thermal Free Energies -993.677325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0309 1.4405 -0.4617 1.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1296 -123.1406 -121.3577 4.8931 14.8174 0.8198

Report data Creative Commons License
This HTML file Creative Commons License