GENERAL INFO

Title: 000299188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.749287140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0058 -0.9031 0.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1956 -91.9495 -97.9972 -6.4139 0.0420 -0.0369

JOB |

Energies

Energy Value Units
SCF Done: -693.749303133 Eh
Zero-point correction 0.281442 Eh
Thermal correction to Energy 0.298705 Eh
Thermal correction to Enthalpy 0.299649 Eh
Thermal correction to Gibbs Free Energy 0.234319 Eh
Sum of electronic and zero-point Energies -693.467861 Eh
Sum of electronic and thermal Energies -693.450598 Eh
Sum of electronic and thermal Enthalpies -693.449654 Eh
Sum of electronic and thermal Free Energies -693.514985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.9032 0.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4928 -91.6530 -98.3181 6.5832 -0.0029 0.0003

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