GENERAL INFO

Title: 000097215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -960.627802120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9454 2.4106 0.3898 6.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9656 -137.6830 -115.2927 16.4242 -1.2377 9.0782

JOB |

Energies

Energy Value Units
SCF Done: -960.627877336 Eh
Zero-point correction 0.353140 Eh
Thermal correction to Energy 0.374686 Eh
Thermal correction to Enthalpy 0.375630 Eh
Thermal correction to Gibbs Free Energy 0.302534 Eh
Sum of electronic and zero-point Energies -960.274737 Eh
Sum of electronic and thermal Energies -960.253191 Eh
Sum of electronic and thermal Enthalpies -960.252247 Eh
Sum of electronic and thermal Free Energies -960.325343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0341 -4.7922 1.4436 6.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9553 -153.3187 -114.5214 8.5369 -5.3160 -1.9672

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