GENERAL INFO

Title: 000198517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.612750488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3220 -1.9392 -0.5744 2.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0639 -97.1884 -80.5742 -0.5394 1.7262 1.2069

JOB |

Energies

Energy Value Units
SCF Done: -580.612741786 Eh
Zero-point correction 0.278652 Eh
Thermal correction to Energy 0.291457 Eh
Thermal correction to Enthalpy 0.292402 Eh
Thermal correction to Gibbs Free Energy 0.239831 Eh
Sum of electronic and zero-point Energies -580.334090 Eh
Sum of electronic and thermal Energies -580.321284 Eh
Sum of electronic and thermal Enthalpies -580.320340 Eh
Sum of electronic and thermal Free Energies -580.372911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2286 -1.9433 -0.6050 2.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1400 -96.8075 -80.5340 -1.7918 1.7096 0.8470

Report data Creative Commons License
This HTML file Creative Commons License