GENERAL INFO

Title: 000010463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 2
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: -810.195983076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1846 0.7998 -2.6634 3.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9823 -121.5588 -114.6582 -14.8744 -4.4149 0.6238

JOB |

Energies

Energy Value Units
SCF Done: -810.195977375 Eh
Zero-point correction 0.338498 Eh
Thermal correction to Energy 0.360989 Eh
Thermal correction to Enthalpy 0.361933 Eh
Thermal correction to Gibbs Free Energy 0.283102 Eh
Sum of electronic and zero-point Energies -809.857479 Eh
Sum of electronic and thermal Energies -809.834989 Eh
Sum of electronic and thermal Enthalpies -809.834045 Eh
Sum of electronic and thermal Free Energies -809.912875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1850 1.1772 -2.5188 3.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7984 -121.6841 -114.2923 -13.9578 -6.7197 0.0410

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