GENERAL INFO

Title: 000024371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 2
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: -771.132778476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6394 -1.6391 -0.1258 1.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4316 -114.2727 -102.6374 7.5018 0.8231 3.8976

JOB |

Energies

Energy Value Units
SCF Done: -771.132717565 Eh
Zero-point correction 0.319447 Eh
Thermal correction to Energy 0.337157 Eh
Thermal correction to Enthalpy 0.338101 Eh
Thermal correction to Gibbs Free Energy 0.272492 Eh
Sum of electronic and zero-point Energies -770.813270 Eh
Sum of electronic and thermal Energies -770.795561 Eh
Sum of electronic and thermal Enthalpies -770.794617 Eh
Sum of electronic and thermal Free Energies -770.860225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6725 1.5429 -0.5282 1.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5335 -109.5480 -107.2921 -7.1935 2.3084 6.9082

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