GENERAL INFO

Title: 000160193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 6
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: -1029.99121020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7224 1.9995 -1.2922 5.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1111 -137.1967 -115.8380 -8.4219 -7.5125 -2.2417

JOB |

Energies

Energy Value Units
SCF Done: -1029.99121864 Eh
Zero-point correction 0.258994 Eh
Thermal correction to Energy 0.279513 Eh
Thermal correction to Enthalpy 0.280457 Eh
Thermal correction to Gibbs Free Energy 0.208934 Eh
Sum of electronic and zero-point Energies -1029.732224 Eh
Sum of electronic and thermal Energies -1029.711706 Eh
Sum of electronic and thermal Enthalpies -1029.710762 Eh
Sum of electronic and thermal Free Energies -1029.782284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6064 -1.7295 -1.9372 5.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7895 -135.3588 -116.8408 -12.3692 4.2709 -4.0678

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