GENERAL INFO

Title: 000151669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1031.01920981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2197 -1.2226 3.1593 4.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6784 -118.3167 -130.0441 -15.4912 9.3291 9.0294

JOB |

Energies

Energy Value Units
SCF Done: -1031.01920977 Eh
Zero-point correction 0.271161 Eh
Thermal correction to Energy 0.290583 Eh
Thermal correction to Enthalpy 0.291527 Eh
Thermal correction to Gibbs Free Energy 0.223617 Eh
Sum of electronic and zero-point Energies -1030.748049 Eh
Sum of electronic and thermal Energies -1030.728627 Eh
Sum of electronic and thermal Enthalpies -1030.727683 Eh
Sum of electronic and thermal Free Energies -1030.795593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1953 1.3364 3.1299 4.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8430 -119.4284 -129.9308 -15.2772 -8.2354 -9.3560

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