GENERAL INFO

Title: 000022534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1042.54122545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0814 0.5259 -3.2094 5.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2433 -136.2596 -148.4060 -8.1328 1.6507 1.4023

JOB |

Energies

Energy Value Units
SCF Done: -1042.54122743 Eh
Zero-point correction 0.466779 Eh
Thermal correction to Energy 0.490175 Eh
Thermal correction to Enthalpy 0.491119 Eh
Thermal correction to Gibbs Free Energy 0.413689 Eh
Sum of electronic and zero-point Energies -1042.074449 Eh
Sum of electronic and thermal Energies -1042.051052 Eh
Sum of electronic and thermal Enthalpies -1042.050108 Eh
Sum of electronic and thermal Free Energies -1042.127538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0855 -0.3740 3.2251 5.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7111 -136.4203 -148.4437 8.7282 -1.6279 1.1195

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