GENERAL INFO

Title: 000169652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102789
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: -1042.51432328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2085 -0.2053 -2.2693 2.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0989 -135.2558 -150.6676 13.6763 6.1118 -1.4813

JOB |

Energies

Energy Value Units
SCF Done: -1042.51433259 Eh
Zero-point correction 0.461838 Eh
Thermal correction to Energy 0.487399 Eh
Thermal correction to Enthalpy 0.488344 Eh
Thermal correction to Gibbs Free Energy 0.406257 Eh
Sum of electronic and zero-point Energies -1042.052494 Eh
Sum of electronic and thermal Energies -1042.026933 Eh
Sum of electronic and thermal Enthalpies -1042.025989 Eh
Sum of electronic and thermal Free Energies -1042.108075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2054 0.1647 2.2731 2.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7322 -135.6003 -150.8174 -13.4585 -6.5002 -1.3777

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