GENERAL INFO

Title: 000248416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O
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: -852.996050763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1290 1.6867 0.7497 2.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1821 -124.4697 -128.8989 10.4221 6.2441 4.1183

JOB |

Energies

Energy Value Units
SCF Done: -852.996056545 Eh
Zero-point correction 0.431831 Eh
Thermal correction to Energy 0.451164 Eh
Thermal correction to Enthalpy 0.452108 Eh
Thermal correction to Gibbs Free Energy 0.385965 Eh
Sum of electronic and zero-point Energies -852.564226 Eh
Sum of electronic and thermal Energies -852.544892 Eh
Sum of electronic and thermal Enthalpies -852.543948 Eh
Sum of electronic and thermal Free Energies -852.610091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1124 1.7132 -0.7132 2.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3177 -124.6284 -128.9711 -10.8235 6.2397 -4.0009

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