GENERAL INFO

Title: 000183735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113128
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: -812.525805500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1943 -1.3973 -0.3025 1.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9110 -113.3279 -125.0146 1.4890 3.1362 5.0870

JOB |

Energies

Energy Value Units
SCF Done: -812.525824961 Eh
Zero-point correction 0.376864 Eh
Thermal correction to Energy 0.396892 Eh
Thermal correction to Enthalpy 0.397836 Eh
Thermal correction to Gibbs Free Energy 0.325158 Eh
Sum of electronic and zero-point Energies -812.148961 Eh
Sum of electronic and thermal Energies -812.128933 Eh
Sum of electronic and thermal Enthalpies -812.127989 Eh
Sum of electronic and thermal Free Energies -812.200667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 -1.4257 -0.0516 1.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9980 -111.6114 -126.8206 -2.6350 2.3720 -1.6191

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