GENERAL INFO

Title: 000263378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O
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: -618.677006048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4123 2.9180 -1.5940 3.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8869 -90.6470 -91.7314 7.9746 -1.2416 1.7845

JOB |

Energies

Energy Value Units
SCF Done: -618.676983026 Eh
Zero-point correction 0.282114 Eh
Thermal correction to Energy 0.296223 Eh
Thermal correction to Enthalpy 0.297167 Eh
Thermal correction to Gibbs Free Energy 0.241682 Eh
Sum of electronic and zero-point Energies -618.394869 Eh
Sum of electronic and thermal Energies -618.380760 Eh
Sum of electronic and thermal Enthalpies -618.379816 Eh
Sum of electronic and thermal Free Energies -618.435301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4662 2.8295 1.7330 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2143 -90.1853 -92.0021 -7.6983 -1.4416 -1.9116

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