GENERAL INFO

Title: 000157883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -882.934352302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6378 1.0145 -0.1097 2.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9601 -98.5232 -126.0443 -12.0579 1.0188 -0.9941

JOB |

Energies

Energy Value Units
SCF Done: -882.934346916 Eh
Zero-point correction 0.294531 Eh
Thermal correction to Energy 0.311784 Eh
Thermal correction to Enthalpy 0.312728 Eh
Thermal correction to Gibbs Free Energy 0.249098 Eh
Sum of electronic and zero-point Energies -882.639816 Eh
Sum of electronic and thermal Energies -882.622563 Eh
Sum of electronic and thermal Enthalpies -882.621619 Eh
Sum of electronic and thermal Free Energies -882.685249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6465 -0.9974 0.0117 2.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1934 -98.1553 -126.0582 -11.6563 -0.0063 -0.0199

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