GENERAL INFO

Title: 000268208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164589
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: -993.959037422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2230 1.7284 0.2438 2.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9040 -131.7331 -124.5672 -14.6281 -0.7433 2.8129

JOB |

Energies

Energy Value Units
SCF Done: -993.959037422 Eh
Zero-point correction 0.270934 Eh
Thermal correction to Energy 0.289392 Eh
Thermal correction to Enthalpy 0.290336 Eh
Thermal correction to Gibbs Free Energy 0.223160 Eh
Sum of electronic and zero-point Energies -993.688104 Eh
Sum of electronic and thermal Energies -993.669645 Eh
Sum of electronic and thermal Enthalpies -993.668701 Eh
Sum of electronic and thermal Free Energies -993.735878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2885 1.6537 -0.1273 2.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4739 -129.4145 -125.9853 -16.1479 2.0157 4.1604

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