GENERAL INFO

Title: 000254356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O3
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: -847.381259859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7228 -2.0953 -0.3542 4.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1467 -119.1463 -110.5911 0.4922 -14.2012 -5.6729

JOB |

Energies

Energy Value Units
SCF Done: -847.381224531 Eh
Zero-point correction 0.339090 Eh
Thermal correction to Energy 0.360491 Eh
Thermal correction to Enthalpy 0.361435 Eh
Thermal correction to Gibbs Free Energy 0.288655 Eh
Sum of electronic and zero-point Energies -847.042135 Eh
Sum of electronic and thermal Energies -847.020734 Eh
Sum of electronic and thermal Enthalpies -847.019790 Eh
Sum of electronic and thermal Free Energies -847.092569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9378 -1.6580 0.3488 4.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5074 -120.7452 -108.1829 2.8401 -12.8413 6.0824

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