GENERAL INFO

Title: 000112291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88116
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: -655.768125313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1801 1.2227 -1.2988 5.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6958 -89.3137 -91.5054 -2.8645 4.2270 -2.1295

JOB |

Energies

Energy Value Units
SCF Done: -655.768163713 Eh
Zero-point correction 0.277111 Eh
Thermal correction to Energy 0.293360 Eh
Thermal correction to Enthalpy 0.294304 Eh
Thermal correction to Gibbs Free Energy 0.233278 Eh
Sum of electronic and zero-point Energies -655.491053 Eh
Sum of electronic and thermal Energies -655.474804 Eh
Sum of electronic and thermal Enthalpies -655.473860 Eh
Sum of electronic and thermal Free Energies -655.534886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1639 -1.8290 0.0055 5.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3853 -88.0767 -92.5985 4.7955 0.0621 -0.0067

Report data Creative Commons License
This HTML file Creative Commons License