GENERAL INFO

Title: 000185768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -956.996539604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4985 -5.4801 -0.2567 5.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0252 -108.6112 -127.2820 8.2140 -4.2481 6.2781

JOB |

Energies

Energy Value Units
SCF Done: -956.996539275 Eh
Zero-point correction 0.286886 Eh
Thermal correction to Energy 0.306302 Eh
Thermal correction to Enthalpy 0.307246 Eh
Thermal correction to Gibbs Free Energy 0.237332 Eh
Sum of electronic and zero-point Energies -956.709653 Eh
Sum of electronic and thermal Energies -956.690237 Eh
Sum of electronic and thermal Enthalpies -956.689293 Eh
Sum of electronic and thermal Free Energies -956.759208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3693 5.5099 -0.3337 5.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2020 -108.4668 -128.5923 -7.2420 4.9570 5.1526

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