GENERAL INFO

Title: 000181230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106278
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: -847.423526948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1181 2.9183 1.8923 3.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1830 -124.0737 -114.3375 1.3861 2.7706 -13.6217

JOB |

Energies

Energy Value Units
SCF Done: -847.423511995 Eh
Zero-point correction 0.346170 Eh
Thermal correction to Energy 0.364283 Eh
Thermal correction to Enthalpy 0.365227 Eh
Thermal correction to Gibbs Free Energy 0.302369 Eh
Sum of electronic and zero-point Energies -847.077342 Eh
Sum of electronic and thermal Energies -847.059229 Eh
Sum of electronic and thermal Enthalpies -847.058285 Eh
Sum of electronic and thermal Free Energies -847.121143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1594 2.9316 1.8463 3.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3594 -124.0961 -113.9061 1.7151 2.9671 -13.3935

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