GENERAL INFO

Title: 000229487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141549
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: -539.195384788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5543 -1.0995 -1.1815 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1494 -62.8209 -76.4497 -0.8935 -6.9030 1.9167

JOB |

Energies

Energy Value Units
SCF Done: -539.195389581 Eh
Zero-point correction 0.216622 Eh
Thermal correction to Energy 0.229675 Eh
Thermal correction to Enthalpy 0.230619 Eh
Thermal correction to Gibbs Free Energy 0.176009 Eh
Sum of electronic and zero-point Energies -538.978767 Eh
Sum of electronic and thermal Energies -538.965715 Eh
Sum of electronic and thermal Enthalpies -538.964771 Eh
Sum of electronic and thermal Free Energies -539.019380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5837 -1.0586 -1.1799 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0011 -62.9836 -75.9782 -0.4758 -6.6255 2.3321

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