GENERAL INFO

Title: 000183943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 3
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: -802.299475608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8690 -1.6727 0.0583 1.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6367 -97.4979 -108.9946 -4.2392 -0.1597 -0.2607

JOB |

Energies

Energy Value Units
SCF Done: -802.299485417 Eh
Zero-point correction 0.208828 Eh
Thermal correction to Energy 0.222090 Eh
Thermal correction to Enthalpy 0.223034 Eh
Thermal correction to Gibbs Free Energy 0.169139 Eh
Sum of electronic and zero-point Energies -802.090658 Eh
Sum of electronic and thermal Energies -802.077396 Eh
Sum of electronic and thermal Enthalpies -802.076452 Eh
Sum of electronic and thermal Free Energies -802.130346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8779 1.6691 0.0021 1.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4736 -97.3524 -109.0032 4.1018 0.0014 -0.0003

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