GENERAL INFO

Title: 000156124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94677
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: -654.331785353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9697 -0.9043 0.6835 1.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9947 -89.2729 -94.0339 4.1985 1.6936 -1.4483

JOB |

Energies

Energy Value Units
SCF Done: -654.331800352 Eh
Zero-point correction 0.245121 Eh
Thermal correction to Energy 0.257810 Eh
Thermal correction to Enthalpy 0.258754 Eh
Thermal correction to Gibbs Free Energy 0.204705 Eh
Sum of electronic and zero-point Energies -654.086679 Eh
Sum of electronic and thermal Energies -654.073990 Eh
Sum of electronic and thermal Enthalpies -654.073046 Eh
Sum of electronic and thermal Free Energies -654.127095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9705 -0.9428 0.6280 1.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9394 -89.1359 -94.2044 4.0619 1.8344 -1.2296

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