GENERAL INFO

Title: 000037482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25477
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: -1042.51108897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3356 -0.1910 2.0173 3.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9738 -137.5333 -144.0361 15.7755 -7.1554 2.6953

JOB |

Energies

Energy Value Units
SCF Done: -1042.51108096 Eh
Zero-point correction 0.462665 Eh
Thermal correction to Energy 0.487216 Eh
Thermal correction to Enthalpy 0.488160 Eh
Thermal correction to Gibbs Free Energy 0.408634 Eh
Sum of electronic and zero-point Energies -1042.048416 Eh
Sum of electronic and thermal Energies -1042.023865 Eh
Sum of electronic and thermal Enthalpies -1042.022921 Eh
Sum of electronic and thermal Free Energies -1042.102447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3399 0.1545 2.0155 3.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3291 -137.3746 -144.1455 15.6426 7.5135 -2.5620

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