GENERAL INFO

Title: 000160526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102063
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: -964.016778600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4199 2.9460 4.4638 5.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6611 -126.3689 -134.3773 -11.7292 5.4955 -4.8792

JOB |

Energies

Energy Value Units
SCF Done: -964.016965723 Eh
Zero-point correction 0.410583 Eh
Thermal correction to Energy 0.430822 Eh
Thermal correction to Enthalpy 0.431766 Eh
Thermal correction to Gibbs Free Energy 0.364243 Eh
Sum of electronic and zero-point Energies -963.606383 Eh
Sum of electronic and thermal Energies -963.586143 Eh
Sum of electronic and thermal Enthalpies -963.585199 Eh
Sum of electronic and thermal Free Energies -963.652723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5065 3.0952 4.3324 5.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5709 -127.0051 -133.9123 -12.0415 5.7429 -5.1803

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