GENERAL INFO

Title: 000104571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -619.876338682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6469 1.3127 0.0257 1.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9248 -85.1817 -95.1158 7.9622 -0.3289 -0.5056

JOB |

Energies

Energy Value Units
SCF Done: -619.876328945 Eh
Zero-point correction 0.302111 Eh
Thermal correction to Energy 0.317729 Eh
Thermal correction to Enthalpy 0.318673 Eh
Thermal correction to Gibbs Free Energy 0.261196 Eh
Sum of electronic and zero-point Energies -619.574218 Eh
Sum of electronic and thermal Energies -619.558600 Eh
Sum of electronic and thermal Enthalpies -619.557656 Eh
Sum of electronic and thermal Free Energies -619.615133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6903 -1.2904 0.0386 1.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5827 -84.5690 -95.1284 7.9324 0.1900 0.3396

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