GENERAL INFO

Title: 000156780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 2
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: -882.899469718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8023 0.7841 0.2567 1.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3296 -105.7875 -132.0517 1.5981 5.5077 -2.2417

JOB |

Energies

Energy Value Units
SCF Done: -882.899460214 Eh
Zero-point correction 0.294097 Eh
Thermal correction to Energy 0.311254 Eh
Thermal correction to Enthalpy 0.312198 Eh
Thermal correction to Gibbs Free Energy 0.249728 Eh
Sum of electronic and zero-point Energies -882.605363 Eh
Sum of electronic and thermal Energies -882.588207 Eh
Sum of electronic and thermal Enthalpies -882.587262 Eh
Sum of electronic and thermal Free Energies -882.649732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8020 0.7939 0.2263 1.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1880 -106.0678 -131.7238 1.9666 5.5866 -3.4144

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