GENERAL INFO

Title: 000181113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 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: -728.080986969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1151 -1.9358 0.0004 4.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2289 -87.1616 -109.1839 -11.3554 0.0054 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -728.080988611 Eh
Zero-point correction 0.212320 Eh
Thermal correction to Energy 0.224906 Eh
Thermal correction to Enthalpy 0.225850 Eh
Thermal correction to Gibbs Free Energy 0.173488 Eh
Sum of electronic and zero-point Energies -727.868669 Eh
Sum of electronic and thermal Energies -727.856083 Eh
Sum of electronic and thermal Enthalpies -727.855138 Eh
Sum of electronic and thermal Free Energies -727.907500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1201 1.9252 -0.0004 4.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9861 -87.0726 -109.1840 11.1901 -0.0049 0.0031

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