GENERAL INFO

Title: 000246620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O3
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: -885.544019850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.9531 0.1497 2.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6912 -113.4231 -116.6442 3.4975 -2.8599 -1.2602

JOB |

Energies

Energy Value Units
SCF Done: -885.544037963 Eh
Zero-point correction 0.353856 Eh
Thermal correction to Energy 0.372247 Eh
Thermal correction to Enthalpy 0.373191 Eh
Thermal correction to Gibbs Free Energy 0.309655 Eh
Sum of electronic and zero-point Energies -885.190182 Eh
Sum of electronic and thermal Energies -885.171791 Eh
Sum of electronic and thermal Enthalpies -885.170847 Eh
Sum of electronic and thermal Free Energies -885.234383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0202 2.9562 -0.0349 2.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6247 -113.4036 -116.8014 4.0479 2.6656 1.0581

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