GENERAL INFO

Title: 000179137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -691.413247583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5367 1.2652 -1.0621 2.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2216 -82.0138 -99.1956 0.4185 3.1307 -0.6907

JOB |

Energies

Energy Value Units
SCF Done: -691.413271817 Eh
Zero-point correction 0.240188 Eh
Thermal correction to Energy 0.254737 Eh
Thermal correction to Enthalpy 0.255681 Eh
Thermal correction to Gibbs Free Energy 0.198490 Eh
Sum of electronic and zero-point Energies -691.173084 Eh
Sum of electronic and thermal Energies -691.158535 Eh
Sum of electronic and thermal Enthalpies -691.157591 Eh
Sum of electronic and thermal Free Energies -691.214782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5877 1.1906 1.0733 2.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9828 -82.2446 -99.2618 -0.6939 3.0350 0.7999

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