GENERAL INFO

Title: 000105643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -655.721671051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9208 -4.6145 -0.6809 5.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5782 -99.4242 -92.4299 -1.7422 -4.6843 -3.4723

JOB |

Energies

Energy Value Units
SCF Done: -655.721666278 Eh
Zero-point correction 0.277529 Eh
Thermal correction to Energy 0.293768 Eh
Thermal correction to Enthalpy 0.294712 Eh
Thermal correction to Gibbs Free Energy 0.231411 Eh
Sum of electronic and zero-point Energies -655.444137 Eh
Sum of electronic and thermal Energies -655.427898 Eh
Sum of electronic and thermal Enthalpies -655.426954 Eh
Sum of electronic and thermal Free Energies -655.490256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8213 -4.6831 -0.6314 5.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6185 -99.5096 -92.1936 -3.1741 -5.0792 -3.0479

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