GENERAL INFO

Title: 000182920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 1
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: -965.958644118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1285 0.0439 1.3581 1.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2639 -145.2875 -136.5587 2.4683 1.3228 -6.3612

JOB |

Energies

Energy Value Units
SCF Done: -965.958567828 Eh
Zero-point correction 0.422745 Eh
Thermal correction to Energy 0.445556 Eh
Thermal correction to Enthalpy 0.446500 Eh
Thermal correction to Gibbs Free Energy 0.365888 Eh
Sum of electronic and zero-point Energies -965.535823 Eh
Sum of electronic and thermal Energies -965.513012 Eh
Sum of electronic and thermal Enthalpies -965.512068 Eh
Sum of electronic and thermal Free Energies -965.592680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1191 0.5742 -1.2323 1.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1201 -138.4479 -143.4942 -1.5952 -1.6837 -7.2534

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