GENERAL INFO

Title: 000186691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 2
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: -772.315334714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9757 0.5654 -0.8433 1.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1304 -99.6971 -113.3941 7.2528 2.4503 -0.4569

JOB |

Energies

Energy Value Units
SCF Done: -772.315330838 Eh
Zero-point correction 0.339297 Eh
Thermal correction to Energy 0.358428 Eh
Thermal correction to Enthalpy 0.359372 Eh
Thermal correction to Gibbs Free Energy 0.291124 Eh
Sum of electronic and zero-point Energies -771.976034 Eh
Sum of electronic and thermal Energies -771.956903 Eh
Sum of electronic and thermal Enthalpies -771.955959 Eh
Sum of electronic and thermal Free Energies -772.024207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9772 0.6032 0.8152 1.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8056 -99.2945 -113.2391 -7.1789 2.8913 0.0733

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