GENERAL INFO

Title: 000178409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -577.225227760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1304 1.5258 -1.5739 3.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5577 -83.1514 -74.4839 0.3122 -3.4629 -3.0619

JOB |

Energies

Energy Value Units
SCF Done: -577.225242043 Eh
Zero-point correction 0.221818 Eh
Thermal correction to Energy 0.235116 Eh
Thermal correction to Enthalpy 0.236060 Eh
Thermal correction to Gibbs Free Energy 0.179853 Eh
Sum of electronic and zero-point Energies -577.003424 Eh
Sum of electronic and thermal Energies -576.990126 Eh
Sum of electronic and thermal Enthalpies -576.989182 Eh
Sum of electronic and thermal Free Energies -577.045389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1887 -1.5984 -1.4139 3.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0377 -82.5176 -75.2275 -0.4915 3.5463 3.7229

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