GENERAL INFO

Title: 000260513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O2
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: -925.749527280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1634 0.3464 -1.3542 1.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8198 -120.1684 -135.7256 0.9206 0.8205 -1.7012

JOB |

Energies

Energy Value Units
SCF Done: -925.749454658 Eh
Zero-point correction 0.386668 Eh
Thermal correction to Energy 0.407618 Eh
Thermal correction to Enthalpy 0.408562 Eh
Thermal correction to Gibbs Free Energy 0.334337 Eh
Sum of electronic and zero-point Energies -925.362787 Eh
Sum of electronic and thermal Energies -925.341837 Eh
Sum of electronic and thermal Enthalpies -925.340893 Eh
Sum of electronic and thermal Free Energies -925.415118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2072 0.1874 -1.3477 1.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1078 -119.9779 -135.7895 0.0130 1.0242 -0.8256

Report data Creative Commons License
This HTML file Creative Commons License