GENERAL INFO

Title: 000286312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178626
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: -847.387268985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1588 -1.0824 0.4607 1.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1954 -96.6469 -111.9896 2.1860 3.8991 -5.4556

JOB |

Energies

Energy Value Units
SCF Done: -847.387296698 Eh
Zero-point correction 0.344462 Eh
Thermal correction to Energy 0.364448 Eh
Thermal correction to Enthalpy 0.365392 Eh
Thermal correction to Gibbs Free Energy 0.295970 Eh
Sum of electronic and zero-point Energies -847.042834 Eh
Sum of electronic and thermal Energies -847.022849 Eh
Sum of electronic and thermal Enthalpies -847.021905 Eh
Sum of electronic and thermal Free Energies -847.091327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1969 1.1659 0.1032 1.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1840 -95.0189 -113.7697 0.2418 -4.3658 -0.3542

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