GENERAL INFO

Title: 000253634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O4
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: -1116.46969566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2114 -0.6543 -0.5127 4.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3160 -147.7222 -157.0947 21.2519 0.8884 4.9623

JOB |

Energies

Energy Value Units
SCF Done: -1116.46981735 Eh
Zero-point correction 0.447451 Eh
Thermal correction to Energy 0.471462 Eh
Thermal correction to Enthalpy 0.472406 Eh
Thermal correction to Gibbs Free Energy 0.393793 Eh
Sum of electronic and zero-point Energies -1116.022366 Eh
Sum of electronic and thermal Energies -1115.998355 Eh
Sum of electronic and thermal Enthalpies -1115.997411 Eh
Sum of electronic and thermal Free Energies -1116.076024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2131 0.6206 0.5465 4.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1306 -149.0978 -155.8965 -20.9472 -3.1987 6.0022

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