GENERAL INFO

Title: 000014891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -580.276329110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.2914 1.8043 -1.8991 25.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8287 -90.3901 -84.3855 -8.1643 7.8894 2.9409

JOB |

Energies

Energy Value Units
SCF Done: -580.276273127 Eh
Zero-point correction 0.274047 Eh
Thermal correction to Energy 0.290314 Eh
Thermal correction to Enthalpy 0.291259 Eh
Thermal correction to Gibbs Free Energy 0.225961 Eh
Sum of electronic and zero-point Energies -580.002226 Eh
Sum of electronic and thermal Energies -579.985959 Eh
Sum of electronic and thermal Enthalpies -579.985015 Eh
Sum of electronic and thermal Free Energies -580.050312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.5275 -2.2935 0.6642 25.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2964 -91.4399 -83.1210 9.9939 -1.9217 -0.5588

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