GENERAL INFO

Title: 000123080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 1
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: -730.448506462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2475 1.3328 0.0031 1.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3392 -97.4614 -104.3778 -1.6902 0.0053 0.1209

JOB |

Energies

Energy Value Units
SCF Done: -730.448503442 Eh
Zero-point correction 0.255841 Eh
Thermal correction to Energy 0.270165 Eh
Thermal correction to Enthalpy 0.271110 Eh
Thermal correction to Gibbs Free Energy 0.211535 Eh
Sum of electronic and zero-point Energies -730.192663 Eh
Sum of electronic and thermal Energies -730.178338 Eh
Sum of electronic and thermal Enthalpies -730.177394 Eh
Sum of electronic and thermal Free Energies -730.236968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2361 1.3433 0.0152 1.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4157 -97.5407 -104.3796 1.7019 0.0360 -0.0244

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