GENERAL INFO

Title: 000148805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -958.034814943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2602 0.3687 -2.2147 2.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6326 -112.4310 -137.9193 -1.1506 10.5449 -4.5224

JOB |

Energies

Energy Value Units
SCF Done: -958.034779952 Eh
Zero-point correction 0.298739 Eh
Thermal correction to Energy 0.316532 Eh
Thermal correction to Enthalpy 0.317476 Eh
Thermal correction to Gibbs Free Energy 0.253696 Eh
Sum of electronic and zero-point Energies -957.736041 Eh
Sum of electronic and thermal Energies -957.718248 Eh
Sum of electronic and thermal Enthalpies -957.717304 Eh
Sum of electronic and thermal Free Energies -957.781084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2828 0.3899 2.1980 2.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3876 -112.5126 -137.7142 1.1380 10.5175 4.2145

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