GENERAL INFO

Title: 000143548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 1
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: -579.384495286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5225 0.6572 -1.2154 3.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3402 -79.9539 -85.5640 1.7830 -5.5515 1.1422

JOB |

Energies

Energy Value Units
SCF Done: -579.384528914 Eh
Zero-point correction 0.253630 Eh
Thermal correction to Energy 0.265848 Eh
Thermal correction to Enthalpy 0.266793 Eh
Thermal correction to Gibbs Free Energy 0.216005 Eh
Sum of electronic and zero-point Energies -579.130899 Eh
Sum of electronic and thermal Energies -579.118680 Eh
Sum of electronic and thermal Enthalpies -579.117736 Eh
Sum of electronic and thermal Free Energies -579.168524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5147 -0.5811 -1.2765 3.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6810 -79.7904 -85.5994 0.8109 5.8510 -0.0956

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