GENERAL INFO

Title: 000144048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -578.176610058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4127 1.6714 0.6377 1.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9576 -92.9033 -76.9690 -1.0274 0.8910 -4.1270

JOB |

Energies

Energy Value Units
SCF Done: -578.176604988 Eh
Zero-point correction 0.232069 Eh
Thermal correction to Energy 0.243742 Eh
Thermal correction to Enthalpy 0.244687 Eh
Thermal correction to Gibbs Free Energy 0.193786 Eh
Sum of electronic and zero-point Energies -577.944536 Eh
Sum of electronic and thermal Energies -577.932863 Eh
Sum of electronic and thermal Enthalpies -577.931918 Eh
Sum of electronic and thermal Free Energies -577.982819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4144 -1.3267 1.1996 1.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9138 -87.8978 -81.8399 -1.2032 -0.5275 8.3675

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