GENERAL INFO

Title: 000182282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -653.151410573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7882 0.6090 0.1389 1.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6051 -80.0384 -100.0774 5.6884 2.2571 0.9420

JOB |

Energies

Energy Value Units
SCF Done: -653.151485592 Eh
Zero-point correction 0.222572 Eh
Thermal correction to Energy 0.234824 Eh
Thermal correction to Enthalpy 0.235768 Eh
Thermal correction to Gibbs Free Energy 0.184422 Eh
Sum of electronic and zero-point Energies -652.928914 Eh
Sum of electronic and thermal Energies -652.916662 Eh
Sum of electronic and thermal Enthalpies -652.915717 Eh
Sum of electronic and thermal Free Energies -652.967064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8501 -0.4068 0.0046 1.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2502 -81.2519 -100.2701 4.4987 -0.0092 0.0040

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