GENERAL INFO

Title: 000082458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -963.758400460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 -1.8045 0.3768 1.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2032 -116.6938 -134.3390 1.8446 8.8003 -2.8083

JOB |

Energies

Energy Value Units
SCF Done: -963.758212769 Eh
Zero-point correction 0.393652 Eh
Thermal correction to Energy 0.415211 Eh
Thermal correction to Enthalpy 0.416155 Eh
Thermal correction to Gibbs Free Energy 0.342158 Eh
Sum of electronic and zero-point Energies -963.364561 Eh
Sum of electronic and thermal Energies -963.343002 Eh
Sum of electronic and thermal Enthalpies -963.342058 Eh
Sum of electronic and thermal Free Energies -963.416055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1039 -1.8127 -0.3201 1.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4601 -116.0792 -133.3854 -0.5428 8.9857 1.6017

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