GENERAL INFO

Title: 000230176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.905304507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1431 -0.2421 0.9246 0.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3538 -100.2766 -89.5894 -7.7372 -6.6540 3.8788

JOB |

Energies

Energy Value Units
SCF Done: -730.905276965 Eh
Zero-point correction 0.282896 Eh
Thermal correction to Energy 0.299281 Eh
Thermal correction to Enthalpy 0.300225 Eh
Thermal correction to Gibbs Free Energy 0.236348 Eh
Sum of electronic and zero-point Energies -730.622381 Eh
Sum of electronic and thermal Energies -730.605996 Eh
Sum of electronic and thermal Enthalpies -730.605052 Eh
Sum of electronic and thermal Free Energies -730.668929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 0.9659 0.0010 0.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8907 -92.4799 -96.3097 -3.3267 10.7645 -5.1327

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