GENERAL INFO

Title: 000254344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1030.98244418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2694 -0.4736 5.8268 5.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7706 -123.9326 -137.4377 0.9580 -12.3837 1.2085

JOB |

Energies

Energy Value Units
SCF Done: -1030.98247721 Eh
Zero-point correction 0.269477 Eh
Thermal correction to Energy 0.289059 Eh
Thermal correction to Enthalpy 0.290003 Eh
Thermal correction to Gibbs Free Energy 0.220756 Eh
Sum of electronic and zero-point Energies -1030.713000 Eh
Sum of electronic and thermal Energies -1030.693418 Eh
Sum of electronic and thermal Enthalpies -1030.692474 Eh
Sum of electronic and thermal Free Energies -1030.761722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5175 0.0346 -5.8292 5.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6250 -123.8271 -140.1755 -0.0666 11.9278 0.1389

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