GENERAL INFO

Title: 000224448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131015
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: -888.868288030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7973 -1.4298 1.9820 2.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3446 -123.1478 -125.4803 -14.8862 -7.7040 0.8221

JOB |

Energies

Energy Value Units
SCF Done: -888.868301892 Eh
Zero-point correction 0.406241 Eh
Thermal correction to Energy 0.425497 Eh
Thermal correction to Enthalpy 0.426441 Eh
Thermal correction to Gibbs Free Energy 0.360303 Eh
Sum of electronic and zero-point Energies -888.462061 Eh
Sum of electronic and thermal Energies -888.442805 Eh
Sum of electronic and thermal Enthalpies -888.441861 Eh
Sum of electronic and thermal Free Energies -888.507999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8023 1.4554 1.9613 2.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2403 -123.1981 -125.5297 -14.9682 7.9071 -0.8156

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