GENERAL INFO

Title: 000152354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -959.423236655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1576 -0.1663 1.8756 3.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7619 -109.3020 -129.2701 5.1361 -8.2014 -2.0408

JOB |

Energies

Energy Value Units
SCF Done: -959.423234072 Eh
Zero-point correction 0.331328 Eh
Thermal correction to Energy 0.352672 Eh
Thermal correction to Enthalpy 0.353616 Eh
Thermal correction to Gibbs Free Energy 0.279554 Eh
Sum of electronic and zero-point Energies -959.091906 Eh
Sum of electronic and thermal Energies -959.070562 Eh
Sum of electronic and thermal Enthalpies -959.069618 Eh
Sum of electronic and thermal Free Energies -959.143681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2258 -0.1917 -1.7529 3.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2198 -109.2528 -130.0105 -5.0934 -6.9314 1.6588

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