GENERAL INFO

Title: 000010829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 7
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: -1182.56559373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5312 -1.7771 -1.3684 2.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8715 -141.1465 -145.7664 8.4056 9.4188 1.2247

JOB |

Energies

Energy Value Units
SCF Done: -1182.56559233 Eh
Zero-point correction 0.298990 Eh
Thermal correction to Energy 0.321310 Eh
Thermal correction to Enthalpy 0.322254 Eh
Thermal correction to Gibbs Free Energy 0.246057 Eh
Sum of electronic and zero-point Energies -1182.266602 Eh
Sum of electronic and thermal Energies -1182.244283 Eh
Sum of electronic and thermal Enthalpies -1182.243338 Eh
Sum of electronic and thermal Free Energies -1182.319536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 1.3003 1.8373 2.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2100 -144.2576 -142.2844 11.7924 6.3715 1.2196

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