GENERAL INFO

Title: 000297640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2
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: -807.949809746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4379 0.8963 -0.0070 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0168 -100.7218 -119.2331 1.3579 -0.1481 0.2045

JOB |

Energies

Energy Value Units
SCF Done: -807.949819463 Eh
Zero-point correction 0.305814 Eh
Thermal correction to Energy 0.320535 Eh
Thermal correction to Enthalpy 0.321480 Eh
Thermal correction to Gibbs Free Energy 0.263991 Eh
Sum of electronic and zero-point Energies -807.644006 Eh
Sum of electronic and thermal Energies -807.629284 Eh
Sum of electronic and thermal Enthalpies -807.628340 Eh
Sum of electronic and thermal Free Energies -807.685829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4440 -0.8798 0.0041 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7652 -100.7181 -119.2363 -1.1860 0.0099 -0.0105

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