GENERAL INFO

Title: 000184762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112215
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: -926.876350317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4721 0.1501 -1.1176 1.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2707 -127.7983 -130.9590 1.1273 3.4466 0.4645

JOB |

Energies

Energy Value Units
SCF Done: -926.876336049 Eh
Zero-point correction 0.403245 Eh
Thermal correction to Energy 0.427778 Eh
Thermal correction to Enthalpy 0.428722 Eh
Thermal correction to Gibbs Free Energy 0.342911 Eh
Sum of electronic and zero-point Energies -926.473091 Eh
Sum of electronic and thermal Energies -926.448558 Eh
Sum of electronic and thermal Enthalpies -926.447614 Eh
Sum of electronic and thermal Free Energies -926.533425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3572 -0.1298 1.1625 1.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7843 -127.8459 -131.7451 -1.4229 1.7603 0.4247

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