GENERAL INFO

Title: 000244609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149106
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: -807.971596707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1526 0.9846 -0.4215 1.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2861 -101.9518 -114.0917 -0.0252 0.4160 -2.3987

JOB |

Energies

Energy Value Units
SCF Done: -807.971515301 Eh
Zero-point correction 0.303567 Eh
Thermal correction to Energy 0.319600 Eh
Thermal correction to Enthalpy 0.320544 Eh
Thermal correction to Gibbs Free Energy 0.258060 Eh
Sum of electronic and zero-point Energies -807.667948 Eh
Sum of electronic and thermal Energies -807.651915 Eh
Sum of electronic and thermal Enthalpies -807.650971 Eh
Sum of electronic and thermal Free Energies -807.713455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2104 -1.0151 0.3118 1.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2475 -101.4179 -114.4837 0.3723 -0.4165 -1.0278

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