GENERAL INFO

Title: 000299917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O4
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: -960.622598290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5508 -1.3525 1.2310 5.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3141 -133.2404 -123.3316 -9.9100 0.5829 12.2728

JOB |

Energies

Energy Value Units
SCF Done: -960.622581079 Eh
Zero-point correction 0.352607 Eh
Thermal correction to Energy 0.374282 Eh
Thermal correction to Enthalpy 0.375226 Eh
Thermal correction to Gibbs Free Energy 0.301514 Eh
Sum of electronic and zero-point Energies -960.269974 Eh
Sum of electronic and thermal Energies -960.248299 Eh
Sum of electronic and thermal Enthalpies -960.247355 Eh
Sum of electronic and thermal Free Energies -960.321067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1813 -2.5755 0.8251 5.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5178 -140.4503 -120.0465 -8.4037 -3.1131 9.5579

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