GENERAL INFO

Title: 000226780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2
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: -767.547769060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7732 -0.3707 0.6031 1.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7699 -116.5591 -99.0357 0.3156 4.7180 0.2108

JOB |

Energies

Energy Value Units
SCF Done: -767.547744055 Eh
Zero-point correction 0.251751 Eh
Thermal correction to Energy 0.267775 Eh
Thermal correction to Enthalpy 0.268719 Eh
Thermal correction to Gibbs Free Energy 0.206326 Eh
Sum of electronic and zero-point Energies -767.295993 Eh
Sum of electronic and thermal Energies -767.279969 Eh
Sum of electronic and thermal Enthalpies -767.279025 Eh
Sum of electronic and thermal Free Energies -767.341418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7404 -0.2312 -0.7500 1.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8286 -110.5963 -105.5358 -1.2498 -3.6318 7.9001

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