GENERAL INFO

Title: 000001781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -927.938642981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6100 -1.0480 0.0633 1.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0173 -124.3607 -125.2656 -3.6392 2.0474 -2.5459

JOB |

Energies

Energy Value Units
SCF Done: -927.938565526 Eh
Zero-point correction 0.423798 Eh
Thermal correction to Energy 0.451119 Eh
Thermal correction to Enthalpy 0.452063 Eh
Thermal correction to Gibbs Free Energy 0.358460 Eh
Sum of electronic and zero-point Energies -927.514767 Eh
Sum of electronic and thermal Energies -927.487446 Eh
Sum of electronic and thermal Enthalpies -927.486502 Eh
Sum of electronic and thermal Free Energies -927.580106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1340 1.1259 0.4341 1.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9540 -126.4910 -126.8682 6.1090 -0.3845 -2.1920

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