GENERAL INFO

Title: 000288163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.040421309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6160 -2.4656 -2.4473 4.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3138 -96.1390 -94.7244 8.1932 8.6103 -6.1874

JOB |

Energies

Energy Value Units
SCF Done: -621.040374916 Eh
Zero-point correction 0.326667 Eh
Thermal correction to Energy 0.341976 Eh
Thermal correction to Enthalpy 0.342920 Eh
Thermal correction to Gibbs Free Energy 0.285205 Eh
Sum of electronic and zero-point Energies -620.713708 Eh
Sum of electronic and thermal Energies -620.698399 Eh
Sum of electronic and thermal Enthalpies -620.697455 Eh
Sum of electronic and thermal Free Energies -620.755169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4730 2.5507 2.5097 4.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6470 -97.2075 -94.9397 -8.4288 -8.5061 -6.9502

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