GENERAL INFO

Title: 000193542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.25342399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5958 -2.8447 -0.9796 3.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4260 -155.0120 -131.3753 -5.9934 2.3833 6.3117

JOB |

Energies

Energy Value Units
SCF Done: -1003.25344273 Eh
Zero-point correction 0.437825 Eh
Thermal correction to Energy 0.459298 Eh
Thermal correction to Enthalpy 0.460242 Eh
Thermal correction to Gibbs Free Energy 0.389854 Eh
Sum of electronic and zero-point Energies -1002.815618 Eh
Sum of electronic and thermal Energies -1002.794145 Eh
Sum of electronic and thermal Enthalpies -1002.793201 Eh
Sum of electronic and thermal Free Energies -1002.863588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6084 -2.8334 -1.0045 3.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4227 -155.2296 -131.1661 -6.1976 2.1111 5.9874

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