GENERAL INFO

Title: 000266793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O
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: -888.680426070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5993 3.4258 2.2153 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9800 -136.3180 -131.2148 -12.8483 -2.8304 -9.4990

JOB |

Energies

Energy Value Units
SCF Done: -888.680408734 Eh
Zero-point correction 0.386863 Eh
Thermal correction to Energy 0.408545 Eh
Thermal correction to Enthalpy 0.409489 Eh
Thermal correction to Gibbs Free Energy 0.336518 Eh
Sum of electronic and zero-point Energies -888.293546 Eh
Sum of electronic and thermal Energies -888.271863 Eh
Sum of electronic and thermal Enthalpies -888.270919 Eh
Sum of electronic and thermal Free Energies -888.343890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5487 -3.3639 2.3424 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6180 -136.0949 -132.0389 -12.4902 3.2837 9.7862

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