GENERAL INFO

Title: 000226961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O3
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: -883.120453037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9153 1.2998 -0.5833 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5974 -113.7658 -109.7129 -8.7001 -6.7630 9.3320

JOB |

Energies

Energy Value Units
SCF Done: -883.120419183 Eh
Zero-point correction 0.306354 Eh
Thermal correction to Energy 0.324796 Eh
Thermal correction to Enthalpy 0.325740 Eh
Thermal correction to Gibbs Free Energy 0.257765 Eh
Sum of electronic and zero-point Energies -882.814065 Eh
Sum of electronic and thermal Energies -882.795623 Eh
Sum of electronic and thermal Enthalpies -882.794679 Eh
Sum of electronic and thermal Free Energies -882.862655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1267 0.6125 1.1057 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8716 -106.6210 -118.7368 10.2204 -2.9857 -5.8784

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