GENERAL INFO

Title: 000108388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.047324270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0725 -1.0737 2.5896 2.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1121 -89.9975 -99.8274 -3.3930 6.9340 2.3052

JOB |

Energies

Energy Value Units
SCF Done: -621.047352215 Eh
Zero-point correction 0.325332 Eh
Thermal correction to Energy 0.341000 Eh
Thermal correction to Enthalpy 0.341944 Eh
Thermal correction to Gibbs Free Energy 0.283773 Eh
Sum of electronic and zero-point Energies -620.722020 Eh
Sum of electronic and thermal Energies -620.706353 Eh
Sum of electronic and thermal Enthalpies -620.705408 Eh
Sum of electronic and thermal Free Energies -620.763579 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0567 -0.9697 -2.6309 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2068 -89.7963 -100.0288 3.1285 7.1262 -1.8807

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