GENERAL INFO

Title: 000238509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O
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: -502.115208497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3519 -0.6098 2.4524 2.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0206 -72.2651 -71.2349 0.2094 7.8651 -2.5423

JOB |

Energies

Energy Value Units
SCF Done: -502.115257188 Eh
Zero-point correction 0.218083 Eh
Thermal correction to Energy 0.230535 Eh
Thermal correction to Enthalpy 0.231480 Eh
Thermal correction to Gibbs Free Energy 0.178238 Eh
Sum of electronic and zero-point Energies -501.897174 Eh
Sum of electronic and thermal Energies -501.884722 Eh
Sum of electronic and thermal Enthalpies -501.883778 Eh
Sum of electronic and thermal Free Energies -501.937019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4328 0.3241 -2.4606 2.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0031 -74.0359 -69.1956 -2.9644 6.8584 1.8984

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