GENERAL INFO

Title: 000129500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -890.049691438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2283 -1.2216 2.1237 2.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8538 -126.6602 -119.0899 -13.5050 5.9348 5.0101

JOB |

Energies

Energy Value Units
SCF Done: -890.049778470 Eh
Zero-point correction 0.429655 Eh
Thermal correction to Energy 0.449359 Eh
Thermal correction to Enthalpy 0.450303 Eh
Thermal correction to Gibbs Free Energy 0.383489 Eh
Sum of electronic and zero-point Energies -889.620123 Eh
Sum of electronic and thermal Energies -889.600419 Eh
Sum of electronic and thermal Enthalpies -889.599475 Eh
Sum of electronic and thermal Free Energies -889.666290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2243 1.2980 2.0803 2.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7583 -127.1092 -118.8754 -13.8623 -5.4809 -4.7688

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