GENERAL INFO

Title: 000096154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 4
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: -879.769023944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4539 7.0897 3.1083 7.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4414 -102.5618 -114.9088 -2.5122 -8.3939 -1.4756

JOB |

Energies

Energy Value Units
SCF Done: -879.769050975 Eh
Zero-point correction 0.254238 Eh
Thermal correction to Energy 0.271270 Eh
Thermal correction to Enthalpy 0.272214 Eh
Thermal correction to Gibbs Free Energy 0.208978 Eh
Sum of electronic and zero-point Energies -879.514813 Eh
Sum of electronic and thermal Energies -879.497781 Eh
Sum of electronic and thermal Enthalpies -879.496837 Eh
Sum of electronic and thermal Free Energies -879.560073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1250 -7.5797 0.2701 7.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0723 -104.1771 -112.2486 -5.5699 7.0306 4.1838

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