GENERAL INFO

Title: 000184071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 3
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: -881.730628034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7840 -1.6388 1.2297 2.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0513 -105.5656 -121.5522 -6.1922 4.7740 -0.0616

JOB |

Energies

Energy Value Units
SCF Done: -881.730660841 Eh
Zero-point correction 0.276185 Eh
Thermal correction to Energy 0.296537 Eh
Thermal correction to Enthalpy 0.297481 Eh
Thermal correction to Gibbs Free Energy 0.226226 Eh
Sum of electronic and zero-point Energies -881.454475 Eh
Sum of electronic and thermal Energies -881.434124 Eh
Sum of electronic and thermal Enthalpies -881.433180 Eh
Sum of electronic and thermal Free Energies -881.504435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8755 1.7452 -0.9037 2.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3732 -105.3874 -121.0916 7.4518 -5.1884 2.0514

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