GENERAL INFO

Title: 000261691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O2
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: -963.760237245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1414 2.9977 -1.7935 3.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7791 -140.1760 -128.1844 -12.8812 3.1557 3.7498

JOB |

Energies

Energy Value Units
SCF Done: -963.760189737 Eh
Zero-point correction 0.395924 Eh
Thermal correction to Energy 0.416413 Eh
Thermal correction to Enthalpy 0.417357 Eh
Thermal correction to Gibbs Free Energy 0.346988 Eh
Sum of electronic and zero-point Energies -963.364266 Eh
Sum of electronic and thermal Energies -963.343777 Eh
Sum of electronic and thermal Enthalpies -963.342833 Eh
Sum of electronic and thermal Free Energies -963.413202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5722 2.9522 -1.7831 3.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3072 -136.3150 -128.1179 -12.8765 3.2680 3.0533

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