GENERAL INFO

Title: 000141456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73345
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: -655.767957754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7066 -0.0364 -1.7898 1.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6895 -80.4426 -96.5523 1.7678 3.9880 -7.0398

JOB |

Energies

Energy Value Units
SCF Done: -655.767942735 Eh
Zero-point correction 0.278317 Eh
Thermal correction to Energy 0.294583 Eh
Thermal correction to Enthalpy 0.295527 Eh
Thermal correction to Gibbs Free Energy 0.232436 Eh
Sum of electronic and zero-point Energies -655.489626 Eh
Sum of electronic and thermal Energies -655.473360 Eh
Sum of electronic and thermal Enthalpies -655.472415 Eh
Sum of electronic and thermal Free Energies -655.535506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6812 -0.0038 -1.8001 1.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7617 -80.8297 -96.3547 2.1955 3.3523 -7.3571

Report data Creative Commons License
This HTML file Creative Commons License