GENERAL INFO

Title: 000166175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.786053816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7445 1.8961 -0.3342 2.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2747 -92.8053 -90.1699 5.1221 1.8449 3.1366

JOB |

Energies

Energy Value Units
SCF Done: -655.786042364 Eh
Zero-point correction 0.276596 Eh
Thermal correction to Energy 0.292475 Eh
Thermal correction to Enthalpy 0.293419 Eh
Thermal correction to Gibbs Free Energy 0.231127 Eh
Sum of electronic and zero-point Energies -655.509446 Eh
Sum of electronic and thermal Energies -655.493567 Eh
Sum of electronic and thermal Enthalpies -655.492623 Eh
Sum of electronic and thermal Free Energies -655.554916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7542 1.8686 0.4483 2.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1026 -92.3676 -90.6661 -5.1223 1.3344 -3.2662

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