GENERAL INFO

Title: 000109051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85593
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: -655.772970620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7681 1.4364 -0.9346 1.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0894 -88.8492 -94.6359 -5.0266 1.8674 5.2674

JOB |

Energies

Energy Value Units
SCF Done: -655.772994544 Eh
Zero-point correction 0.278128 Eh
Thermal correction to Energy 0.294006 Eh
Thermal correction to Enthalpy 0.294950 Eh
Thermal correction to Gibbs Free Energy 0.232563 Eh
Sum of electronic and zero-point Energies -655.494866 Eh
Sum of electronic and thermal Energies -655.478989 Eh
Sum of electronic and thermal Enthalpies -655.478045 Eh
Sum of electronic and thermal Free Energies -655.540431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7432 1.4952 0.8595 1.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5410 -89.6363 -94.1925 4.6764 1.8577 -5.3651

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