GENERAL INFO

Title: 000273499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O5
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: -994.161568093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8454 4.1407 -0.0041 5.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8911 -101.0446 -127.0206 -16.1085 0.7453 -0.4207

JOB |

Energies

Energy Value Units
SCF Done: -994.161612439 Eh
Zero-point correction 0.286013 Eh
Thermal correction to Energy 0.305798 Eh
Thermal correction to Enthalpy 0.306742 Eh
Thermal correction to Gibbs Free Energy 0.236103 Eh
Sum of electronic and zero-point Energies -993.875599 Eh
Sum of electronic and thermal Energies -993.855815 Eh
Sum of electronic and thermal Enthalpies -993.854871 Eh
Sum of electronic and thermal Free Energies -993.925510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2505 -3.7238 0.0181 5.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0828 -97.5618 -127.0466 -12.2150 0.0382 -0.0052

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