GENERAL INFO

Title: 000107032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -655.737874751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 1.2357 0.8206 1.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1672 -89.7911 -88.0370 -6.7855 -3.8920 -2.6402

JOB |

Energies

Energy Value Units
SCF Done: -655.737856686 Eh
Zero-point correction 0.281174 Eh
Thermal correction to Energy 0.295066 Eh
Thermal correction to Enthalpy 0.296011 Eh
Thermal correction to Gibbs Free Energy 0.239446 Eh
Sum of electronic and zero-point Energies -655.456683 Eh
Sum of electronic and thermal Energies -655.442790 Eh
Sum of electronic and thermal Enthalpies -655.441846 Eh
Sum of electronic and thermal Free Energies -655.498410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 1.2884 -0.8144 1.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3378 -90.4335 -87.9761 6.6463 -3.6674 2.7636

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