GENERAL INFO

Title: 000158123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 3
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: -963.982487990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2075 -1.7217 1.4950 2.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7375 -120.0635 -137.8622 2.7718 4.1855 -4.0419

JOB |

Energies

Energy Value Units
SCF Done: -963.982453632 Eh
Zero-point correction 0.402456 Eh
Thermal correction to Energy 0.427232 Eh
Thermal correction to Enthalpy 0.428176 Eh
Thermal correction to Gibbs Free Energy 0.344263 Eh
Sum of electronic and zero-point Energies -963.579998 Eh
Sum of electronic and thermal Energies -963.555222 Eh
Sum of electronic and thermal Enthalpies -963.554278 Eh
Sum of electronic and thermal Free Energies -963.638190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3923 1.9651 -0.9250 2.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2863 -119.4647 -138.1525 -0.7637 -4.9539 2.2245

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