GENERAL INFO

Title: 000117900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 5
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: -1070.23007743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9794 0.7687 -3.1057 3.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4442 -123.7485 -138.1159 -7.7405 4.4608 5.8790

JOB |

Energies

Energy Value Units
SCF Done: -1070.23010420 Eh
Zero-point correction 0.297297 Eh
Thermal correction to Energy 0.318525 Eh
Thermal correction to Enthalpy 0.319469 Eh
Thermal correction to Gibbs Free Energy 0.246691 Eh
Sum of electronic and zero-point Energies -1069.932807 Eh
Sum of electronic and thermal Energies -1069.911579 Eh
Sum of electronic and thermal Enthalpies -1069.910635 Eh
Sum of electronic and thermal Free Energies -1069.983413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0621 -1.0707 2.9863 3.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3131 -125.3234 -137.3740 7.5554 -2.3497 7.5233

Report data Creative Commons License
This HTML file Creative Commons License