GENERAL INFO

Title: 000223306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
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: -766.380883360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5193 -5.1918 0.0196 5.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3989 -107.2069 -106.6978 10.9089 -0.2230 -0.1176

JOB |

Energies

Energy Value Units
SCF Done: -766.380889598 Eh
Zero-point correction 0.233103 Eh
Thermal correction to Energy 0.245861 Eh
Thermal correction to Enthalpy 0.246805 Eh
Thermal correction to Gibbs Free Energy 0.193879 Eh
Sum of electronic and zero-point Energies -766.147787 Eh
Sum of electronic and thermal Energies -766.135029 Eh
Sum of electronic and thermal Enthalpies -766.134085 Eh
Sum of electronic and thermal Free Energies -766.187011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4509 -5.1983 0.0009 5.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0393 -107.4772 -106.7001 10.1732 0.0008 0.0049

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