GENERAL INFO

Title: 000096783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64023
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: -693.844100826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8750 0.2927 1.3750 1.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9848 -94.4515 -97.3424 -0.5013 -5.4583 -0.9679

JOB |

Energies

Energy Value Units
SCF Done: -693.844162205 Eh
Zero-point correction 0.288069 Eh
Thermal correction to Energy 0.302981 Eh
Thermal correction to Enthalpy 0.303925 Eh
Thermal correction to Gibbs Free Energy 0.243828 Eh
Sum of electronic and zero-point Energies -693.556093 Eh
Sum of electronic and thermal Energies -693.541182 Eh
Sum of electronic and thermal Enthalpies -693.540237 Eh
Sum of electronic and thermal Free Energies -693.600334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9259 0.9591 0.9820 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4885 -95.9200 -95.2196 -3.4934 -4.5853 -1.4130

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