GENERAL INFO

Title: 000271617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171903
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: -654.550370520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7526 2.4581 -0.3799 3.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4005 -92.0770 -90.3426 3.5522 1.6972 3.7733

JOB |

Energies

Energy Value Units
SCF Done: -654.550388447 Eh
Zero-point correction 0.254843 Eh
Thermal correction to Energy 0.270201 Eh
Thermal correction to Enthalpy 0.271145 Eh
Thermal correction to Gibbs Free Energy 0.212148 Eh
Sum of electronic and zero-point Energies -654.295545 Eh
Sum of electronic and thermal Energies -654.280187 Eh
Sum of electronic and thermal Enthalpies -654.279243 Eh
Sum of electronic and thermal Free Energies -654.338240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7585 -2.2439 1.0593 3.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2995 -89.8453 -92.9286 -3.5477 -0.1734 3.6090

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