GENERAL INFO

Title: 000014359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -654.315634334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1043 1.6338 0.0010 1.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8303 -80.1620 -102.5302 10.6286 -0.2492 -0.0690

JOB |

Energies

Energy Value Units
SCF Done: -654.315629485 Eh
Zero-point correction 0.242549 Eh
Thermal correction to Energy 0.256668 Eh
Thermal correction to Enthalpy 0.257612 Eh
Thermal correction to Gibbs Free Energy 0.199902 Eh
Sum of electronic and zero-point Energies -654.073081 Eh
Sum of electronic and thermal Energies -654.058962 Eh
Sum of electronic and thermal Enthalpies -654.058018 Eh
Sum of electronic and thermal Free Energies -654.115728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1377 -1.6107 0.0053 1.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6505 -80.7021 -102.5321 10.3513 -0.0259 0.0047

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