GENERAL INFO

Title: 000250088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.245515947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6481 -4.6582 0.0026 5.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0801 -83.3183 -79.8208 10.4508 0.4741 -0.1656

JOB |

Energies

Energy Value Units
SCF Done: -577.245516038 Eh
Zero-point correction 0.222982 Eh
Thermal correction to Energy 0.236290 Eh
Thermal correction to Enthalpy 0.237234 Eh
Thermal correction to Gibbs Free Energy 0.182131 Eh
Sum of electronic and zero-point Energies -577.022534 Eh
Sum of electronic and thermal Energies -577.009226 Eh
Sum of electronic and thermal Enthalpies -577.008282 Eh
Sum of electronic and thermal Free Energies -577.063385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6324 -4.6705 0.0022 5.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3642 -83.2051 -79.8267 11.2211 0.0307 0.0063

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