GENERAL INFO

Title: 000182234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -801.063942214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2635 -4.2619 -0.0006 6.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5981 -92.0763 -106.6249 -12.8899 -0.0037 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -801.063943521 Eh
Zero-point correction 0.186205 Eh
Thermal correction to Energy 0.198688 Eh
Thermal correction to Enthalpy 0.199632 Eh
Thermal correction to Gibbs Free Energy 0.147290 Eh
Sum of electronic and zero-point Energies -800.877739 Eh
Sum of electronic and thermal Energies -800.865256 Eh
Sum of electronic and thermal Enthalpies -800.864312 Eh
Sum of electronic and thermal Free Energies -800.916654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2744 4.2484 -0.0006 6.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2761 -91.9490 -106.6249 -12.6378 0.0035 0.0009

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