GENERAL INFO

Title: 000146627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -926.934690691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1055 0.1884 -1.0319 1.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4752 -128.1179 -134.1908 -17.1207 2.3332 2.3751

JOB |

Energies

Energy Value Units
SCF Done: -926.934700467 Eh
Zero-point correction 0.414216 Eh
Thermal correction to Energy 0.433238 Eh
Thermal correction to Enthalpy 0.434182 Eh
Thermal correction to Gibbs Free Energy 0.369349 Eh
Sum of electronic and zero-point Energies -926.520484 Eh
Sum of electronic and thermal Energies -926.501463 Eh
Sum of electronic and thermal Enthalpies -926.500519 Eh
Sum of electronic and thermal Free Energies -926.565351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1015 0.1780 -1.0379 1.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8139 -127.9409 -134.2250 -17.0865 2.5063 2.2236

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