GENERAL INFO

Title: 000219683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.182524390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3211 -0.6072 0.0848 1.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1888 -70.1575 -75.7240 10.4236 -1.3675 -0.7993

JOB |

Energies

Energy Value Units
SCF Done: -539.182585886 Eh
Zero-point correction 0.218315 Eh
Thermal correction to Energy 0.230721 Eh
Thermal correction to Enthalpy 0.231666 Eh
Thermal correction to Gibbs Free Energy 0.178236 Eh
Sum of electronic and zero-point Energies -538.964271 Eh
Sum of electronic and thermal Energies -538.951865 Eh
Sum of electronic and thermal Enthalpies -538.950920 Eh
Sum of electronic and thermal Free Energies -539.004349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3213 -0.6128 -0.0109 1.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8515 -70.0511 -75.8389 -10.3525 0.0211 0.0654

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