GENERAL INFO

Title: 000032032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -888.883184202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2415 -3.1209 -1.6185 3.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0660 -123.8783 -125.5589 3.6174 -1.2856 1.4214

JOB |

Energies

Energy Value Units
SCF Done: -888.883192019 Eh
Zero-point correction 0.406753 Eh
Thermal correction to Energy 0.426190 Eh
Thermal correction to Enthalpy 0.427135 Eh
Thermal correction to Gibbs Free Energy 0.361189 Eh
Sum of electronic and zero-point Energies -888.476439 Eh
Sum of electronic and thermal Energies -888.457002 Eh
Sum of electronic and thermal Enthalpies -888.456057 Eh
Sum of electronic and thermal Free Energies -888.522003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2308 -3.1854 -1.4892 3.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0603 -123.7385 -125.7550 3.9567 -1.2964 1.3152

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