GENERAL INFO

Title: 000271513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O
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: -654.340416313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1146 -1.0685 0.0194 1.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1044 -84.7662 -99.5101 4.3058 -0.5455 -0.0466

JOB |

Energies

Energy Value Units
SCF Done: -654.340418103 Eh
Zero-point correction 0.242841 Eh
Thermal correction to Energy 0.255326 Eh
Thermal correction to Enthalpy 0.256270 Eh
Thermal correction to Gibbs Free Energy 0.205105 Eh
Sum of electronic and zero-point Energies -654.097577 Eh
Sum of electronic and thermal Energies -654.085092 Eh
Sum of electronic and thermal Enthalpies -654.084148 Eh
Sum of electronic and thermal Free Energies -654.135313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1215 -1.0614 0.0035 1.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3493 -84.8289 -99.5255 -4.1217 -0.0056 0.0049

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