GENERAL INFO

Title: 000277128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174261
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: -960.599621915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3108 0.2306 -1.4065 2.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7609 -116.3765 -118.1739 -1.8230 -6.3370 -6.3838

JOB |

Energies

Energy Value Units
SCF Done: -960.599655803 Eh
Zero-point correction 0.355129 Eh
Thermal correction to Energy 0.375371 Eh
Thermal correction to Enthalpy 0.376316 Eh
Thermal correction to Gibbs Free Energy 0.303147 Eh
Sum of electronic and zero-point Energies -960.244527 Eh
Sum of electronic and thermal Energies -960.224284 Eh
Sum of electronic and thermal Enthalpies -960.223340 Eh
Sum of electronic and thermal Free Energies -960.296509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0890 0.4555 -1.6717 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3305 -116.1355 -119.9397 0.1706 -8.0447 -5.8447

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