GENERAL INFO

Title: 000226597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O
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: -731.642884148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -3.0790 -0.0009 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5325 -114.3413 -93.0121 -0.0064 0.7147 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -731.642874919 Eh
Zero-point correction 0.277952 Eh
Thermal correction to Energy 0.292963 Eh
Thermal correction to Enthalpy 0.293907 Eh
Thermal correction to Gibbs Free Energy 0.232051 Eh
Sum of electronic and zero-point Energies -731.364923 Eh
Sum of electronic and thermal Energies -731.349912 Eh
Sum of electronic and thermal Enthalpies -731.348968 Eh
Sum of electronic and thermal Free Energies -731.410824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.1149 3.0768 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5570 -93.0156 -114.4740 0.6868 0.0180 0.7815

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