GENERAL INFO

Title: 000181408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106156
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: -655.453916269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5443 -3.6741 -0.2084 5.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2993 -97.6251 -95.9266 -17.5405 1.5236 -1.1527

JOB |

Energies

Energy Value Units
SCF Done: -655.453918561 Eh
Zero-point correction 0.261637 Eh
Thermal correction to Energy 0.277123 Eh
Thermal correction to Enthalpy 0.278067 Eh
Thermal correction to Gibbs Free Energy 0.219162 Eh
Sum of electronic and zero-point Energies -655.192282 Eh
Sum of electronic and thermal Energies -655.176796 Eh
Sum of electronic and thermal Enthalpies -655.175852 Eh
Sum of electronic and thermal Free Energies -655.234757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0774 4.1855 0.2131 5.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5830 -101.8562 -96.0235 17.9504 -1.2731 -0.7956

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