GENERAL INFO

Title: 000253109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O3
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: -1041.30611282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1577 -0.4351 -1.7312 4.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2661 -141.3813 -139.8925 3.5966 -16.9474 -2.9157

JOB |

Energies

Energy Value Units
SCF Done: -1041.30609818 Eh
Zero-point correction 0.442588 Eh
Thermal correction to Energy 0.465628 Eh
Thermal correction to Enthalpy 0.466572 Eh
Thermal correction to Gibbs Free Energy 0.391909 Eh
Sum of electronic and zero-point Energies -1040.863510 Eh
Sum of electronic and thermal Energies -1040.840470 Eh
Sum of electronic and thermal Enthalpies -1040.839526 Eh
Sum of electronic and thermal Free Energies -1040.914189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1729 0.3925 -1.7051 4.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7036 -141.2362 -140.1355 3.1877 17.3250 2.9060

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