GENERAL INFO

Title: 000011152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -886.686920312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5501 0.3441 0.3648 2.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1124 -120.0068 -118.4910 -6.1526 6.0755 14.9932

JOB |

Energies

Energy Value Units
SCF Done: -886.686978700 Eh
Zero-point correction 0.370856 Eh
Thermal correction to Energy 0.393044 Eh
Thermal correction to Enthalpy 0.393988 Eh
Thermal correction to Gibbs Free Energy 0.317199 Eh
Sum of electronic and zero-point Energies -886.316122 Eh
Sum of electronic and thermal Energies -886.293935 Eh
Sum of electronic and thermal Enthalpies -886.292990 Eh
Sum of electronic and thermal Free Energies -886.369779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3240 1.1627 0.0077 2.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4861 -128.5909 -116.3958 -3.8632 3.4623 -14.4837

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