GENERAL INFO

Title: 000197057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 2
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: -843.676942846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5310 1.1831 0.1904 2.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5415 -93.3698 -119.7452 -10.8778 -1.3606 1.7343

JOB |

Energies

Energy Value Units
SCF Done: -843.676947029 Eh
Zero-point correction 0.266800 Eh
Thermal correction to Energy 0.282581 Eh
Thermal correction to Enthalpy 0.283525 Eh
Thermal correction to Gibbs Free Energy 0.223660 Eh
Sum of electronic and zero-point Energies -843.410147 Eh
Sum of electronic and thermal Energies -843.394366 Eh
Sum of electronic and thermal Enthalpies -843.393422 Eh
Sum of electronic and thermal Free Energies -843.453287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5897 -1.0656 0.0052 2.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7021 -92.1774 -119.8227 -9.3306 0.0111 0.0021

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