GENERAL INFO

Title: 000133938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68078
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: -960.641489096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8231 -1.0729 0.9259 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8144 -114.7074 -129.3104 5.5307 -4.8617 4.7962

JOB |

Energies

Energy Value Units
SCF Done: -960.641432691 Eh
Zero-point correction 0.354735 Eh
Thermal correction to Energy 0.376377 Eh
Thermal correction to Enthalpy 0.377321 Eh
Thermal correction to Gibbs Free Energy 0.301020 Eh
Sum of electronic and zero-point Energies -960.286698 Eh
Sum of electronic and thermal Energies -960.265056 Eh
Sum of electronic and thermal Enthalpies -960.264111 Eh
Sum of electronic and thermal Free Energies -960.340412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0470 -0.6912 0.8152 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8120 -114.7874 -131.2754 2.5202 -1.2027 3.7096

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