GENERAL INFO

Title: 000227903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.285940614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0179 -1.7747 0.8943 2.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4591 -106.1928 -103.1715 0.9949 -4.6385 -0.9474

JOB |

Energies

Energy Value Units
SCF Done: -734.285898789 Eh
Zero-point correction 0.334507 Eh
Thermal correction to Energy 0.353593 Eh
Thermal correction to Enthalpy 0.354537 Eh
Thermal correction to Gibbs Free Energy 0.283792 Eh
Sum of electronic and zero-point Energies -733.951392 Eh
Sum of electronic and thermal Energies -733.932306 Eh
Sum of electronic and thermal Enthalpies -733.931361 Eh
Sum of electronic and thermal Free Energies -734.002107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0662 -1.8897 0.5279 2.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2377 -106.2073 -103.5744 2.2363 -4.2620 -1.5570

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