GENERAL INFO

Title: 000112050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88229
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: -888.857644115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4747 0.1289 -1.5176 2.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1762 -129.9183 -126.6790 -7.9942 2.4190 3.6616

JOB |

Energies

Energy Value Units
SCF Done: -888.857617705 Eh
Zero-point correction 0.400433 Eh
Thermal correction to Energy 0.423370 Eh
Thermal correction to Enthalpy 0.424314 Eh
Thermal correction to Gibbs Free Energy 0.345162 Eh
Sum of electronic and zero-point Energies -888.457185 Eh
Sum of electronic and thermal Energies -888.434248 Eh
Sum of electronic and thermal Enthalpies -888.433303 Eh
Sum of electronic and thermal Free Energies -888.512456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4764 -0.0332 -1.5210 2.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9707 -130.0516 -127.1948 -6.8026 3.0392 4.0070

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