GENERAL INFO

Title: 000070040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -655.527251940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6791 0.8787 -0.1589 1.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4142 -90.3068 -98.6080 2.4480 2.0315 2.5410

JOB |

Energies

Energy Value Units
SCF Done: -655.527242068 Eh
Zero-point correction 0.266066 Eh
Thermal correction to Energy 0.280583 Eh
Thermal correction to Enthalpy 0.281527 Eh
Thermal correction to Gibbs Free Energy 0.222171 Eh
Sum of electronic and zero-point Energies -655.261176 Eh
Sum of electronic and thermal Energies -655.246659 Eh
Sum of electronic and thermal Enthalpies -655.245715 Eh
Sum of electronic and thermal Free Energies -655.305071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6782 -0.8837 -0.1409 1.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4152 -90.1914 -98.7133 2.4129 -1.7660 -2.4041

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