GENERAL INFO

Title: 000174650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 2
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: -730.617500617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0590 -0.5743 1.4908 1.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8117 -88.4106 -103.9696 -3.6738 -16.5840 -3.7792

JOB |

Energies

Energy Value Units
SCF Done: -730.617494946 Eh
Zero-point correction 0.269637 Eh
Thermal correction to Energy 0.284938 Eh
Thermal correction to Enthalpy 0.285883 Eh
Thermal correction to Gibbs Free Energy 0.224200 Eh
Sum of electronic and zero-point Energies -730.347858 Eh
Sum of electronic and thermal Energies -730.332556 Eh
Sum of electronic and thermal Enthalpies -730.331612 Eh
Sum of electronic and thermal Free Energies -730.393295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0707 -0.5693 1.4841 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0281 -88.4387 -103.3567 -3.7579 -16.3015 -3.6772

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