GENERAL INFO

Title: 000139165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 1
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: -502.111714954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9020 -0.7975 -1.0186 2.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1687 -73.8122 -71.2201 0.6486 0.8733 2.7975

JOB |

Energies

Energy Value Units
SCF Done: -502.111646354 Eh
Zero-point correction 0.220929 Eh
Thermal correction to Energy 0.231879 Eh
Thermal correction to Enthalpy 0.232823 Eh
Thermal correction to Gibbs Free Energy 0.182915 Eh
Sum of electronic and zero-point Energies -501.890718 Eh
Sum of electronic and thermal Energies -501.879768 Eh
Sum of electronic and thermal Enthalpies -501.878824 Eh
Sum of electronic and thermal Free Energies -501.928731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9476 -1.2137 0.1572 2.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8346 -69.2475 -75.5789 1.4491 0.0516 -0.1998

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