GENERAL INFO

Title: 000132615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 O 2
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: -970.966027702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2485 -0.1152 -1.6090 3.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5517 -129.0535 -150.1493 0.3826 11.4998 1.6111

JOB |

Energies

Energy Value Units
SCF Done: -970.966020724 Eh
Zero-point correction 0.523052 Eh
Thermal correction to Energy 0.551104 Eh
Thermal correction to Enthalpy 0.552048 Eh
Thermal correction to Gibbs Free Energy 0.458943 Eh
Sum of electronic and zero-point Energies -970.442969 Eh
Sum of electronic and thermal Energies -970.414917 Eh
Sum of electronic and thermal Enthalpies -970.413973 Eh
Sum of electronic and thermal Free Energies -970.507078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2519 -0.1904 1.5948 3.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8301 -128.9802 -150.1400 -1.2503 11.8707 -0.8064

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