GENERAL INFO

Title: 000182980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -884.223417266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6203 0.0421 -0.0005 5.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1583 -114.2143 -124.4033 0.0744 -0.0027 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -884.223415933 Eh
Zero-point correction 0.326333 Eh
Thermal correction to Energy 0.343072 Eh
Thermal correction to Enthalpy 0.344016 Eh
Thermal correction to Gibbs Free Energy 0.283808 Eh
Sum of electronic and zero-point Energies -883.897083 Eh
Sum of electronic and thermal Energies -883.880344 Eh
Sum of electronic and thermal Enthalpies -883.879400 Eh
Sum of electronic and thermal Free Energies -883.939608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6204 -0.0280 0.0005 5.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1118 -114.2147 -124.4033 -0.0082 0.0011 0.0000

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