GENERAL INFO

Title: 000156401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -653.379802955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2388 -1.2432 -0.3111 2.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0960 -80.2612 -94.8509 4.5177 4.3694 0.9232

JOB |

Energies

Energy Value Units
SCF Done: -653.379768692 Eh
Zero-point correction 0.235865 Eh
Thermal correction to Energy 0.249277 Eh
Thermal correction to Enthalpy 0.250221 Eh
Thermal correction to Gibbs Free Energy 0.195749 Eh
Sum of electronic and zero-point Energies -653.143903 Eh
Sum of electronic and thermal Energies -653.130491 Eh
Sum of electronic and thermal Enthalpies -653.129547 Eh
Sum of electronic and thermal Free Energies -653.184020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1845 -1.0778 0.8490 2.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6471 -83.3223 -92.4928 -2.7570 5.6663 -5.5393

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