GENERAL INFO

Title: 000293659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190379
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: -807.965312250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2055 1.5988 -0.5224 2.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8232 -107.4992 -113.6678 -4.8507 -0.6766 5.6153

JOB |

Energies

Energy Value Units
SCF Done: -807.965303727 Eh
Zero-point correction 0.302471 Eh
Thermal correction to Energy 0.320249 Eh
Thermal correction to Enthalpy 0.321193 Eh
Thermal correction to Gibbs Free Energy 0.253569 Eh
Sum of electronic and zero-point Energies -807.662832 Eh
Sum of electronic and thermal Energies -807.645055 Eh
Sum of electronic and thermal Enthalpies -807.644111 Eh
Sum of electronic and thermal Free Energies -807.711735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1873 -1.6099 0.5307 2.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5284 -107.2212 -113.9384 4.8470 0.5958 5.4453

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