GENERAL INFO

Title: 000155022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -771.126850835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3339 -0.2153 -1.3999 1.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2609 -90.9091 -112.8820 -1.1944 -7.4675 -0.3279

JOB |

Energies

Energy Value Units
SCF Done: -771.126864023 Eh
Zero-point correction 0.316612 Eh
Thermal correction to Energy 0.335710 Eh
Thermal correction to Enthalpy 0.336654 Eh
Thermal correction to Gibbs Free Energy 0.270147 Eh
Sum of electronic and zero-point Energies -770.810252 Eh
Sum of electronic and thermal Energies -770.791154 Eh
Sum of electronic and thermal Enthalpies -770.790210 Eh
Sum of electronic and thermal Free Energies -770.856717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2562 0.2362 1.4667 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0394 -90.9506 -112.1319 1.5486 7.7277 -0.7878

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