GENERAL INFO

Title: 000036554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23730
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: -578.246430237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8925 0.8193 -0.0037 2.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1861 -78.1167 -88.1524 1.0310 0.0359 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -578.246415898 Eh
Zero-point correction 0.230511 Eh
Thermal correction to Energy 0.243567 Eh
Thermal correction to Enthalpy 0.244511 Eh
Thermal correction to Gibbs Free Energy 0.192265 Eh
Sum of electronic and zero-point Energies -578.015905 Eh
Sum of electronic and thermal Energies -578.002849 Eh
Sum of electronic and thermal Enthalpies -578.001905 Eh
Sum of electronic and thermal Free Energies -578.054151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8215 -0.9666 0.0032 2.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3014 -78.1554 -88.1529 -0.0824 -0.0135 0.0058

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