GENERAL INFO

Title: 000281688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O3
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: -884.280774919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6493 0.9566 2.3778 2.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3007 -117.7284 -114.4777 -9.6595 -5.8459 -6.6639

JOB |

Energies

Energy Value Units
SCF Done: -884.280762147 Eh
Zero-point correction 0.331013 Eh
Thermal correction to Energy 0.348875 Eh
Thermal correction to Enthalpy 0.349819 Eh
Thermal correction to Gibbs Free Energy 0.286405 Eh
Sum of electronic and zero-point Energies -883.949749 Eh
Sum of electronic and thermal Energies -883.931887 Eh
Sum of electronic and thermal Enthalpies -883.930943 Eh
Sum of electronic and thermal Free Energies -883.994357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6791 1.0437 -2.3324 2.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3977 -117.8531 -114.4123 9.8274 -5.3673 6.6053

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