GENERAL INFO

Title: 000228988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O
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: -659.112373951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1901 -1.0128 0.2661 3.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7190 -93.7392 -97.2842 2.1052 -1.6452 -3.6176

JOB |

Energies

Energy Value Units
SCF Done: -659.112400812 Eh
Zero-point correction 0.327969 Eh
Thermal correction to Energy 0.346181 Eh
Thermal correction to Enthalpy 0.347125 Eh
Thermal correction to Gibbs Free Energy 0.281349 Eh
Sum of electronic and zero-point Energies -658.784432 Eh
Sum of electronic and thermal Energies -658.766220 Eh
Sum of electronic and thermal Enthalpies -658.765276 Eh
Sum of electronic and thermal Free Energies -658.831052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2621 -0.7341 0.3017 3.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6098 -91.7757 -99.3679 -0.0625 -2.8654 -2.1390

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