GENERAL INFO

Title: 000289562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O2
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: -810.365867179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5155 2.5380 -3.2170 4.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5411 -120.7397 -116.1567 13.0258 6.3422 0.2898

JOB |

Energies

Energy Value Units
SCF Done: -810.365910733 Eh
Zero-point correction 0.346159 Eh
Thermal correction to Energy 0.364716 Eh
Thermal correction to Enthalpy 0.365660 Eh
Thermal correction to Gibbs Free Energy 0.301273 Eh
Sum of electronic and zero-point Energies -810.019752 Eh
Sum of electronic and thermal Energies -810.001195 Eh
Sum of electronic and thermal Enthalpies -810.000251 Eh
Sum of electronic and thermal Free Energies -810.064638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6960 2.2180 3.3600 4.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3157 -121.5015 -116.1837 -13.2064 5.4946 -1.1545

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