GENERAL INFO

Title: 000106699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -657.913646369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4901 -1.2191 0.2056 3.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9215 -94.4641 -95.2111 9.0339 1.1148 -4.5635

JOB |

Energies

Energy Value Units
SCF Done: -657.913585516 Eh
Zero-point correction 0.309133 Eh
Thermal correction to Energy 0.325496 Eh
Thermal correction to Enthalpy 0.326440 Eh
Thermal correction to Gibbs Free Energy 0.261154 Eh
Sum of electronic and zero-point Energies -657.604452 Eh
Sum of electronic and thermal Energies -657.588090 Eh
Sum of electronic and thermal Enthalpies -657.587145 Eh
Sum of electronic and thermal Free Energies -657.652431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4666 -1.2215 -0.4448 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5776 -96.1813 -93.6474 -9.3030 -0.7163 4.3678

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