GENERAL INFO

Title: 000092053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 1
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: -812.534758791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 1.5174 -0.2882 1.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7340 -112.3990 -117.4129 8.4470 -5.2069 -3.5692

JOB |

Energies

Energy Value Units
SCF Done: -812.534754289 Eh
Zero-point correction 0.375045 Eh
Thermal correction to Energy 0.395092 Eh
Thermal correction to Enthalpy 0.396036 Eh
Thermal correction to Gibbs Free Energy 0.327530 Eh
Sum of electronic and zero-point Energies -812.159709 Eh
Sum of electronic and thermal Energies -812.139663 Eh
Sum of electronic and thermal Enthalpies -812.138718 Eh
Sum of electronic and thermal Free Energies -812.207224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 1.5034 -0.3534 1.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6666 -112.2830 -117.5157 8.0384 -5.5355 -3.6639

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