GENERAL INFO

Title: 000299003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O5
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: -1031.05334043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2491 3.3006 -0.4352 3.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6736 -128.1417 -129.1145 14.8536 9.5848 -4.4250

JOB |

Energies

Energy Value Units
SCF Done: -1031.05335668 Eh
Zero-point correction 0.269540 Eh
Thermal correction to Energy 0.290098 Eh
Thermal correction to Enthalpy 0.291042 Eh
Thermal correction to Gibbs Free Energy 0.217547 Eh
Sum of electronic and zero-point Energies -1030.783816 Eh
Sum of electronic and thermal Energies -1030.763259 Eh
Sum of electronic and thermal Enthalpies -1030.762314 Eh
Sum of electronic and thermal Free Energies -1030.835809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2608 -2.9707 -1.4924 3.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7686 -132.4314 -126.7750 16.7053 -2.6741 3.9440

Report data Creative Commons License
This HTML file Creative Commons License