GENERAL INFO

Title: 000296683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O4
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: -955.847259663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1161 -0.2268 0.3444 4.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8639 -112.4292 -115.4792 0.4833 1.2003 1.0373

JOB |

Energies

Energy Value Units
SCF Done: -955.847202722 Eh
Zero-point correction 0.266183 Eh
Thermal correction to Energy 0.283550 Eh
Thermal correction to Enthalpy 0.284494 Eh
Thermal correction to Gibbs Free Energy 0.220311 Eh
Sum of electronic and zero-point Energies -955.581019 Eh
Sum of electronic and thermal Energies -955.563653 Eh
Sum of electronic and thermal Enthalpies -955.562708 Eh
Sum of electronic and thermal Free Energies -955.626891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0504 0.8196 0.2024 4.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8011 -113.7788 -115.7473 6.3212 0.0194 0.1464

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