GENERAL INFO

Title: 000288778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O
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: -808.952764480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3875 3.7886 -0.0461 3.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0213 -117.4079 -122.2760 3.4442 1.3253 3.0637

JOB |

Energies

Energy Value Units
SCF Done: -808.952663699 Eh
Zero-point correction 0.310756 Eh
Thermal correction to Energy 0.327965 Eh
Thermal correction to Enthalpy 0.328910 Eh
Thermal correction to Gibbs Free Energy 0.265269 Eh
Sum of electronic and zero-point Energies -808.641908 Eh
Sum of electronic and thermal Energies -808.624698 Eh
Sum of electronic and thermal Enthalpies -808.623754 Eh
Sum of electronic and thermal Free Energies -808.687394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2541 3.7675 -0.4966 3.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7649 -117.5253 -123.0097 2.8693 0.5936 2.5551

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