GENERAL INFO

Title: 000049378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 3
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: -730.909405856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7691 3.6338 4.5185 6.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6746 -97.5343 -97.5075 6.9512 6.9515 1.0640

JOB |

Energies

Energy Value Units
SCF Done: -730.909374056 Eh
Zero-point correction 0.281229 Eh
Thermal correction to Energy 0.298719 Eh
Thermal correction to Enthalpy 0.299664 Eh
Thermal correction to Gibbs Free Energy 0.234673 Eh
Sum of electronic and zero-point Energies -730.628145 Eh
Sum of electronic and thermal Energies -730.610655 Eh
Sum of electronic and thermal Enthalpies -730.609710 Eh
Sum of electronic and thermal Free Energies -730.674701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7358 -1.5530 -5.5970 6.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4234 -98.6814 -96.6994 -2.9975 -9.8290 0.1941

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