GENERAL INFO

Title: 000263728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.558766473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3498 0.3606 1.2729 4.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3222 -79.0623 -91.4566 9.1902 3.0536 -1.1215

JOB |

Energies

Energy Value Units
SCF Done: -654.558808097 Eh
Zero-point correction 0.257479 Eh
Thermal correction to Energy 0.271865 Eh
Thermal correction to Enthalpy 0.272809 Eh
Thermal correction to Gibbs Free Energy 0.217313 Eh
Sum of electronic and zero-point Energies -654.301329 Eh
Sum of electronic and thermal Energies -654.286943 Eh
Sum of electronic and thermal Enthalpies -654.285999 Eh
Sum of electronic and thermal Free Energies -654.341495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1930 1.4713 0.9593 4.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8142 -84.1770 -91.2127 11.1024 2.9336 -1.2862

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