GENERAL INFO

Title: 000281500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175848
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: -960.662293935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6999 0.3784 -1.8370 2.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1536 -126.0574 -129.3602 -0.1841 2.9337 1.7350

JOB |

Energies

Energy Value Units
SCF Done: -960.662351149 Eh
Zero-point correction 0.351584 Eh
Thermal correction to Energy 0.374544 Eh
Thermal correction to Enthalpy 0.375488 Eh
Thermal correction to Gibbs Free Energy 0.296167 Eh
Sum of electronic and zero-point Energies -960.310767 Eh
Sum of electronic and thermal Energies -960.287807 Eh
Sum of electronic and thermal Enthalpies -960.286863 Eh
Sum of electronic and thermal Free Energies -960.366185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6977 -1.8476 0.3258 2.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8812 -130.1280 -125.2487 2.6309 0.1165 -0.4269

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