GENERAL INFO

Title: 000074010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42865
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: -502.103255555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7288 1.3430 1.9543 2.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4564 -74.1068 -74.3252 -2.6090 -6.9949 -5.8957

JOB |

Energies

Energy Value Units
SCF Done: -502.103212949 Eh
Zero-point correction 0.217282 Eh
Thermal correction to Energy 0.229796 Eh
Thermal correction to Enthalpy 0.230740 Eh
Thermal correction to Gibbs Free Energy 0.177197 Eh
Sum of electronic and zero-point Energies -501.885931 Eh
Sum of electronic and thermal Energies -501.873417 Eh
Sum of electronic and thermal Enthalpies -501.872472 Eh
Sum of electronic and thermal Free Energies -501.926016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8497 1.3524 1.8985 2.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3530 -73.5386 -75.6800 -2.7186 -6.1174 -5.7561

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