GENERAL INFO

Title: 000273436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O6
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: -1145.43827016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0383 -0.7533 -1.0077 1.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4984 -127.0074 -142.0454 4.7816 -6.0453 -5.5438

JOB |

Energies

Energy Value Units
SCF Done: -1145.43826792 Eh
Zero-point correction 0.300972 Eh
Thermal correction to Energy 0.322949 Eh
Thermal correction to Enthalpy 0.323894 Eh
Thermal correction to Gibbs Free Energy 0.248671 Eh
Sum of electronic and zero-point Energies -1145.137296 Eh
Sum of electronic and thermal Energies -1145.115319 Eh
Sum of electronic and thermal Enthalpies -1145.114374 Eh
Sum of electronic and thermal Free Energies -1145.189597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1055 0.5186 -1.1425 1.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7148 -123.6924 -144.1619 5.9880 3.4959 2.2081

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