GENERAL INFO

Title: 000244914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O2
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: -888.872960318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6227 -0.2183 0.4537 0.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6050 -123.1752 -128.2434 -17.3448 4.2918 -0.0620

JOB |

Energies

Energy Value Units
SCF Done: -888.872963553 Eh
Zero-point correction 0.408333 Eh
Thermal correction to Energy 0.427264 Eh
Thermal correction to Enthalpy 0.428208 Eh
Thermal correction to Gibbs Free Energy 0.362458 Eh
Sum of electronic and zero-point Energies -888.464631 Eh
Sum of electronic and thermal Energies -888.445700 Eh
Sum of electronic and thermal Enthalpies -888.444756 Eh
Sum of electronic and thermal Free Energies -888.510505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6192 0.2257 0.4549 0.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1128 -123.5426 -128.2782 -17.2699 -4.2171 -0.0290

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