GENERAL INFO

Title: 000104881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -969.776044613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0689 -2.1386 1.1716 3.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7755 -137.3931 -142.0717 4.3307 14.6244 -3.8690

JOB |

Energies

Energy Value Units
SCF Done: -969.776065178 Eh
Zero-point correction 0.508309 Eh
Thermal correction to Energy 0.531062 Eh
Thermal correction to Enthalpy 0.532006 Eh
Thermal correction to Gibbs Free Energy 0.458874 Eh
Sum of electronic and zero-point Energies -969.267756 Eh
Sum of electronic and thermal Energies -969.245003 Eh
Sum of electronic and thermal Enthalpies -969.244059 Eh
Sum of electronic and thermal Free Energies -969.317191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0645 -2.1735 -1.1173 3.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9649 -137.2690 -142.2874 -3.7692 14.7754 3.7085

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