GENERAL INFO

Title: 000157057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -731.894109144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6991 1.1333 -0.0156 2.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4247 -85.7847 -106.4351 7.6524 -0.0099 -0.1533

JOB |

Energies

Energy Value Units
SCF Done: -731.894075205 Eh
Zero-point correction 0.289110 Eh
Thermal correction to Energy 0.306678 Eh
Thermal correction to Enthalpy 0.307623 Eh
Thermal correction to Gibbs Free Energy 0.244189 Eh
Sum of electronic and zero-point Energies -731.604965 Eh
Sum of electronic and thermal Energies -731.587397 Eh
Sum of electronic and thermal Enthalpies -731.586453 Eh
Sum of electronic and thermal Free Energies -731.649886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6412 -1.2158 -0.0023 2.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0574 -85.1676 -106.4345 -6.9569 -0.0609 0.0436

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