GENERAL INFO

Title: 000245776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152177
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: -993.924444869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6665 -2.3939 -1.5756 3.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3564 -121.8674 -134.1276 3.2795 11.9475 8.2466

JOB |

Energies

Energy Value Units
SCF Done: -993.924413777 Eh
Zero-point correction 0.272455 Eh
Thermal correction to Energy 0.291118 Eh
Thermal correction to Enthalpy 0.292062 Eh
Thermal correction to Gibbs Free Energy 0.224410 Eh
Sum of electronic and zero-point Energies -993.651958 Eh
Sum of electronic and thermal Energies -993.633296 Eh
Sum of electronic and thermal Enthalpies -993.632352 Eh
Sum of electronic and thermal Free Energies -993.700003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4125 -1.8380 2.3701 3.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4208 -134.7533 -123.5932 9.7591 -1.8299 -8.0085

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