GENERAL INFO

Title: 000207940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 3
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: -847.464024678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4378 0.1588 -0.1580 0.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4590 -109.3508 -108.8514 -3.1821 -5.6847 0.7535

JOB |

Energies

Energy Value Units
SCF Done: -847.463994286 Eh
Zero-point correction 0.346939 Eh
Thermal correction to Energy 0.365680 Eh
Thermal correction to Enthalpy 0.366624 Eh
Thermal correction to Gibbs Free Energy 0.300131 Eh
Sum of electronic and zero-point Energies -847.117055 Eh
Sum of electronic and thermal Energies -847.098314 Eh
Sum of electronic and thermal Enthalpies -847.097370 Eh
Sum of electronic and thermal Free Energies -847.163863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4465 -0.1015 -0.1789 0.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4987 -108.5255 -108.7288 -3.1182 5.2098 -1.3971

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