GENERAL INFO

Title: 000286575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O7
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: -1067.14951360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5389 -0.5773 5.8969 6.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2726 -116.1160 -136.0740 -21.3379 18.4026 3.1264

JOB |

Energies

Energy Value Units
SCF Done: -1067.14945151 Eh
Zero-point correction 0.263057 Eh
Thermal correction to Energy 0.281818 Eh
Thermal correction to Enthalpy 0.282762 Eh
Thermal correction to Gibbs Free Energy 0.212552 Eh
Sum of electronic and zero-point Energies -1066.886394 Eh
Sum of electronic and thermal Energies -1066.867634 Eh
Sum of electronic and thermal Enthalpies -1066.866689 Eh
Sum of electronic and thermal Free Energies -1066.936900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5849 -4.5927 3.7127 6.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8147 -133.3305 -121.7527 -26.5505 0.9046 4.0039

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