GENERAL INFO

Title: 000190189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 1
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: -808.980411368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4592 0.8182 1.5214 2.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0161 -105.6235 -126.1712 -2.2379 -4.8440 0.3866

JOB |

Energies

Energy Value Units
SCF Done: -808.980428279 Eh
Zero-point correction 0.313220 Eh
Thermal correction to Energy 0.329311 Eh
Thermal correction to Enthalpy 0.330255 Eh
Thermal correction to Gibbs Free Energy 0.270716 Eh
Sum of electronic and zero-point Energies -808.667208 Eh
Sum of electronic and thermal Energies -808.651118 Eh
Sum of electronic and thermal Enthalpies -808.650173 Eh
Sum of electronic and thermal Free Energies -808.709712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4584 0.8407 1.5101 2.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5746 -105.6787 -126.1571 -2.0901 -4.5902 -0.0337

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