GENERAL INFO

Title: 000154202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97843
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: -730.482413262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3498 0.6879 0.0889 2.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4083 -87.1589 -110.7212 -4.0237 -0.4192 -0.1588

JOB |

Energies

Energy Value Units
SCF Done: -730.482426283 Eh
Zero-point correction 0.257748 Eh
Thermal correction to Energy 0.271352 Eh
Thermal correction to Enthalpy 0.272296 Eh
Thermal correction to Gibbs Free Energy 0.217981 Eh
Sum of electronic and zero-point Energies -730.224679 Eh
Sum of electronic and thermal Energies -730.211074 Eh
Sum of electronic and thermal Enthalpies -730.210130 Eh
Sum of electronic and thermal Free Energies -730.264445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3345 0.7377 -0.0941 2.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9329 -87.0402 -110.7184 3.7967 -0.4670 0.1672

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