GENERAL INFO

Title: 000290964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.758113298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0046 -0.7490 -2.7882 5.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7084 -96.4696 -91.9381 12.0030 1.0091 4.7538

JOB |

Energies

Energy Value Units
SCF Done: -655.758142747 Eh
Zero-point correction 0.279239 Eh
Thermal correction to Energy 0.294031 Eh
Thermal correction to Enthalpy 0.294975 Eh
Thermal correction to Gibbs Free Energy 0.238705 Eh
Sum of electronic and zero-point Energies -655.478903 Eh
Sum of electronic and thermal Energies -655.464112 Eh
Sum of electronic and thermal Enthalpies -655.463168 Eh
Sum of electronic and thermal Free Energies -655.519438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0296 1.1684 2.5920 5.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5755 -96.5271 -92.7485 -12.1489 -0.1822 5.3559

Report data Creative Commons License
This HTML file Creative Commons License