GENERAL INFO

Title: 000245774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152179
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: -993.922581443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3573 4.8806 0.1972 4.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5600 -119.0099 -138.4298 -1.4006 -6.4949 8.1083

JOB |

Energies

Energy Value Units
SCF Done: -993.922634618 Eh
Zero-point correction 0.272547 Eh
Thermal correction to Energy 0.291196 Eh
Thermal correction to Enthalpy 0.292140 Eh
Thermal correction to Gibbs Free Energy 0.224083 Eh
Sum of electronic and zero-point Energies -993.650088 Eh
Sum of electronic and thermal Energies -993.631438 Eh
Sum of electronic and thermal Enthalpies -993.630494 Eh
Sum of electronic and thermal Free Energies -993.698551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6767 4.6238 -1.4650 4.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5939 -116.4190 -141.5256 -3.4317 -4.4363 -0.6023

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