GENERAL INFO

Title: 000218303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.855672655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4522 -0.8759 1.5977 1.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2028 -96.9965 -106.8286 -1.2260 8.5453 -1.4185

JOB |

Energies

Energy Value Units
SCF Done: -732.855657955 Eh
Zero-point correction 0.300765 Eh
Thermal correction to Energy 0.316633 Eh
Thermal correction to Enthalpy 0.317578 Eh
Thermal correction to Gibbs Free Energy 0.257462 Eh
Sum of electronic and zero-point Energies -732.554893 Eh
Sum of electronic and thermal Energies -732.539025 Eh
Sum of electronic and thermal Enthalpies -732.538080 Eh
Sum of electronic and thermal Free Energies -732.598196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4447 0.9195 -1.5751 1.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8540 -97.0205 -107.0247 1.2444 -8.1148 -1.0920

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