GENERAL INFO

Title: 000286990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185178
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: -695.013237578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7428 -1.2113 -0.0702 1.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6502 -112.9858 -95.3432 11.0396 -1.0590 3.9290

JOB |

Energies

Energy Value Units
SCF Done: -695.013217289 Eh
Zero-point correction 0.309343 Eh
Thermal correction to Energy 0.325325 Eh
Thermal correction to Enthalpy 0.326269 Eh
Thermal correction to Gibbs Free Energy 0.265068 Eh
Sum of electronic and zero-point Energies -694.703874 Eh
Sum of electronic and thermal Energies -694.687892 Eh
Sum of electronic and thermal Enthalpies -694.686948 Eh
Sum of electronic and thermal Free Energies -694.748149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7659 -1.1986 -0.0274 1.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1483 -111.9891 -96.0565 -11.4059 -1.9007 -5.2212

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