GENERAL INFO

Title: 000278210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.020878773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5996 -0.8783 2.4189 6.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5840 -93.0900 -96.4897 -1.9668 11.8524 -0.5254

JOB |

Energies

Energy Value Units
SCF Done: -695.020912423 Eh
Zero-point correction 0.310871 Eh
Thermal correction to Energy 0.325666 Eh
Thermal correction to Enthalpy 0.326610 Eh
Thermal correction to Gibbs Free Energy 0.270002 Eh
Sum of electronic and zero-point Energies -694.710041 Eh
Sum of electronic and thermal Energies -694.695247 Eh
Sum of electronic and thermal Enthalpies -694.694303 Eh
Sum of electronic and thermal Free Energies -694.750910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5846 0.8122 2.4761 6.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9138 -93.0887 -96.6629 -1.6488 -12.1916 0.6325

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