GENERAL INFO

Title: 000229103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O3
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: -883.120583177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1943 -1.4583 -0.0130 1.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3823 -112.8190 -103.5024 4.9077 -7.0406 -2.2571

JOB |

Energies

Energy Value Units
SCF Done: -883.120622479 Eh
Zero-point correction 0.305796 Eh
Thermal correction to Energy 0.324999 Eh
Thermal correction to Enthalpy 0.325943 Eh
Thermal correction to Gibbs Free Energy 0.255677 Eh
Sum of electronic and zero-point Energies -882.814827 Eh
Sum of electronic and thermal Energies -882.795623 Eh
Sum of electronic and thermal Enthalpies -882.794679 Eh
Sum of electronic and thermal Free Energies -882.864946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4212 0.3479 -0.1632 1.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9898 -121.9626 -106.3660 -2.1530 5.0929 -7.6496

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