GENERAL INFO

Title: 000104953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86936
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: -879.787440160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2440 4.4642 1.6411 8.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9618 -95.6312 -113.3483 8.4899 -3.8642 2.9062

JOB |

Energies

Energy Value Units
SCF Done: -879.787437252 Eh
Zero-point correction 0.253060 Eh
Thermal correction to Energy 0.271186 Eh
Thermal correction to Enthalpy 0.272130 Eh
Thermal correction to Gibbs Free Energy 0.206937 Eh
Sum of electronic and zero-point Energies -879.534378 Eh
Sum of electronic and thermal Energies -879.516252 Eh
Sum of electronic and thermal Enthalpies -879.515308 Eh
Sum of electronic and thermal Free Energies -879.580501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2754 4.4036 -1.6660 8.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8779 -96.0190 -113.3178 -9.0174 -3.5357 -3.2400

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