GENERAL INFO

Title: 000232848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10O
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: -728.104050168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1762 0.3225 -0.1040 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6631 -83.9481 -109.0963 -2.9197 0.3107 -0.3445

JOB |

Energies

Energy Value Units
SCF Done: -728.104051262 Eh
Zero-point correction 0.213158 Eh
Thermal correction to Energy 0.225460 Eh
Thermal correction to Enthalpy 0.226404 Eh
Thermal correction to Gibbs Free Energy 0.174859 Eh
Sum of electronic and zero-point Energies -727.890894 Eh
Sum of electronic and thermal Energies -727.878591 Eh
Sum of electronic and thermal Enthalpies -727.877647 Eh
Sum of electronic and thermal Free Energies -727.929192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1775 0.3186 0.0003 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1993 -83.9326 -109.0933 2.8377 0.0013 -0.0009

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