GENERAL INFO

Title: 000144383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.254406677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5622 0.7602 -1.1970 1.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7475 -69.6425 -69.9354 -1.8336 4.0590 -2.2789

JOB |

Energies

Energy Value Units
SCF Done: -503.254411425 Eh
Zero-point correction 0.246872 Eh
Thermal correction to Energy 0.256472 Eh
Thermal correction to Enthalpy 0.257416 Eh
Thermal correction to Gibbs Free Energy 0.213133 Eh
Sum of electronic and zero-point Energies -503.007539 Eh
Sum of electronic and thermal Energies -502.997939 Eh
Sum of electronic and thermal Enthalpies -502.996995 Eh
Sum of electronic and thermal Free Energies -503.041279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5667 -0.7867 1.1778 1.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6828 -69.4529 -70.1369 1.8099 -3.9412 -2.3073

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