GENERAL INFO

Title: 000131331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 4
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: -1039.13335345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4551 1.3797 0.3773 1.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5739 -137.3343 -144.2707 -7.2840 4.8788 -1.7139

JOB |

Energies

Energy Value Units
SCF Done: -1039.13331026 Eh
Zero-point correction 0.414153 Eh
Thermal correction to Energy 0.435805 Eh
Thermal correction to Enthalpy 0.436749 Eh
Thermal correction to Gibbs Free Energy 0.364896 Eh
Sum of electronic and zero-point Energies -1038.719158 Eh
Sum of electronic and thermal Energies -1038.697505 Eh
Sum of electronic and thermal Enthalpies -1038.696561 Eh
Sum of electronic and thermal Free Energies -1038.768414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4800 -1.3683 0.3880 1.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3950 -137.5760 -144.2488 -7.7090 -4.7442 1.6078

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