GENERAL INFO

Title: 000288671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183941
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: -539.191381169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8827 -1.9542 -0.8084 2.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4723 -64.4606 -75.3302 2.2598 2.1478 2.4042

JOB |

Energies

Energy Value Units
SCF Done: -539.191368286 Eh
Zero-point correction 0.216725 Eh
Thermal correction to Energy 0.229522 Eh
Thermal correction to Enthalpy 0.230466 Eh
Thermal correction to Gibbs Free Energy 0.177470 Eh
Sum of electronic and zero-point Energies -538.974643 Eh
Sum of electronic and thermal Energies -538.961846 Eh
Sum of electronic and thermal Enthalpies -538.960902 Eh
Sum of electronic and thermal Free Energies -539.013899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8620 2.0138 0.7038 2.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3601 -64.0579 -75.5835 -2.5355 -2.0368 1.7807

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