GENERAL INFO

Title: 000105769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -891.228405252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9835 -0.9750 1.3569 1.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8757 -123.3300 -130.4769 -4.3439 1.7960 -2.7327

JOB |

Energies

Energy Value Units
SCF Done: -891.228374234 Eh
Zero-point correction 0.445478 Eh
Thermal correction to Energy 0.469989 Eh
Thermal correction to Enthalpy 0.470933 Eh
Thermal correction to Gibbs Free Energy 0.386982 Eh
Sum of electronic and zero-point Energies -890.782897 Eh
Sum of electronic and thermal Energies -890.758385 Eh
Sum of electronic and thermal Enthalpies -890.757441 Eh
Sum of electronic and thermal Free Energies -890.841392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9837 -1.3132 1.0335 1.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0080 -122.2592 -131.3943 -4.6195 0.4791 -0.4657

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