GENERAL INFO

Title: 000097323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63664
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: -964.021590489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3448 -2.0933 -1.1864 2.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7598 -132.4027 -127.7040 -3.2976 -4.2408 -3.2596

JOB |

Energies

Energy Value Units
SCF Done: -964.021579757 Eh
Zero-point correction 0.409255 Eh
Thermal correction to Energy 0.430890 Eh
Thermal correction to Enthalpy 0.431834 Eh
Thermal correction to Gibbs Free Energy 0.360609 Eh
Sum of electronic and zero-point Energies -963.612325 Eh
Sum of electronic and thermal Energies -963.590690 Eh
Sum of electronic and thermal Enthalpies -963.589746 Eh
Sum of electronic and thermal Free Energies -963.660970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3278 1.7835 -1.6270 2.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5050 -130.7064 -129.4519 -2.0465 4.7033 3.9856

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