GENERAL INFO

Title: 000109553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 2
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: -693.803831723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3588 1.1545 -1.1237 2.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6212 -96.8854 -93.9170 0.7310 0.1184 0.3070

JOB |

Energies

Energy Value Units
SCF Done: -693.803821644 Eh
Zero-point correction 0.284040 Eh
Thermal correction to Energy 0.300901 Eh
Thermal correction to Enthalpy 0.301845 Eh
Thermal correction to Gibbs Free Energy 0.235129 Eh
Sum of electronic and zero-point Energies -693.519781 Eh
Sum of electronic and thermal Energies -693.502921 Eh
Sum of electronic and thermal Enthalpies -693.501976 Eh
Sum of electronic and thermal Free Energies -693.568693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3760 1.4865 0.5842 2.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4198 -96.6893 -94.0445 -0.0216 0.4785 0.9671

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