GENERAL INFO

Title: 000256608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O4
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: -1114.11346295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0845 0.4748 2.9738 3.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9887 -149.8753 -154.6882 2.8073 18.4693 -6.4876

JOB |

Energies

Energy Value Units
SCF Done: -1114.11342160 Eh
Zero-point correction 0.398817 Eh
Thermal correction to Energy 0.423721 Eh
Thermal correction to Enthalpy 0.424665 Eh
Thermal correction to Gibbs Free Energy 0.339949 Eh
Sum of electronic and zero-point Energies -1113.714604 Eh
Sum of electronic and thermal Energies -1113.689701 Eh
Sum of electronic and thermal Enthalpies -1113.688757 Eh
Sum of electronic and thermal Free Energies -1113.773472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0964 1.2921 -2.7156 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5857 -145.4096 -159.1120 8.3835 -17.5723 -0.0585

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