GENERAL INFO

Title: 000246694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O
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: -653.170835766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.4934 0.2108 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4253 -94.6004 -97.1623 0.0006 -0.0055 0.1190

JOB |

Energies

Energy Value Units
SCF Done: -653.170843456 Eh
Zero-point correction 0.220298 Eh
Thermal correction to Energy 0.232162 Eh
Thermal correction to Enthalpy 0.233106 Eh
Thermal correction to Gibbs Free Energy 0.182342 Eh
Sum of electronic and zero-point Energies -652.950546 Eh
Sum of electronic and thermal Energies -652.938681 Eh
Sum of electronic and thermal Enthalpies -652.937737 Eh
Sum of electronic and thermal Free Energies -652.988501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.4998 -0.0013 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4247 -94.5308 -97.1679 -0.0001 0.0053 -0.0032

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