GENERAL INFO

Title: 000251040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O
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: -697.163227931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1640 0.9557 -0.5442 1.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3924 -100.5819 -105.6052 -0.1791 -1.0994 -2.8391

JOB |

Energies

Energy Value Units
SCF Done: -697.163130087 Eh
Zero-point correction 0.338543 Eh
Thermal correction to Energy 0.354581 Eh
Thermal correction to Enthalpy 0.355526 Eh
Thermal correction to Gibbs Free Energy 0.295696 Eh
Sum of electronic and zero-point Energies -696.824587 Eh
Sum of electronic and thermal Energies -696.808549 Eh
Sum of electronic and thermal Enthalpies -696.807604 Eh
Sum of electronic and thermal Free Energies -696.867434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1804 1.0827 0.0297 1.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5657 -99.2599 -107.0094 -0.1577 -0.2314 0.1121

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