GENERAL INFO

Title: 000135859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70096
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: -771.071116245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9594 -0.2045 -0.9190 1.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9372 -113.6536 -104.9987 1.0542 -5.8928 -0.1912

JOB |

Energies

Energy Value Units
SCF Done: -771.071142379 Eh
Zero-point correction 0.317950 Eh
Thermal correction to Energy 0.335585 Eh
Thermal correction to Enthalpy 0.336529 Eh
Thermal correction to Gibbs Free Energy 0.273328 Eh
Sum of electronic and zero-point Energies -770.753193 Eh
Sum of electronic and thermal Energies -770.735558 Eh
Sum of electronic and thermal Enthalpies -770.734613 Eh
Sum of electronic and thermal Free Energies -770.797815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9718 -0.1673 0.9131 1.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1380 -113.6486 -104.9605 -1.1096 -6.0853 0.4885

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