GENERAL INFO

Title: 000242695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O4
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: -1077.25447450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8956 0.3552 -0.2098 0.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4584 -132.0331 -147.3012 -4.6366 -5.7312 -7.1801

JOB |

Energies

Energy Value Units
SCF Done: -1077.25442271 Eh
Zero-point correction 0.418420 Eh
Thermal correction to Energy 0.442725 Eh
Thermal correction to Enthalpy 0.443669 Eh
Thermal correction to Gibbs Free Energy 0.362732 Eh
Sum of electronic and zero-point Energies -1076.836002 Eh
Sum of electronic and thermal Energies -1076.811698 Eh
Sum of electronic and thermal Enthalpies -1076.810754 Eh
Sum of electronic and thermal Free Energies -1076.891691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8247 0.4970 0.2113 0.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3128 -132.7512 -147.6677 3.8567 -5.2292 7.2967

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