GENERAL INFO

Title: 000057176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36110
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: -958.024706873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6543 -0.5811 2.2658 2.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4210 -112.0911 -138.1539 1.2428 -10.8356 -5.7157

JOB |

Energies

Energy Value Units
SCF Done: -958.024714448 Eh
Zero-point correction 0.299279 Eh
Thermal correction to Energy 0.316739 Eh
Thermal correction to Enthalpy 0.317683 Eh
Thermal correction to Gibbs Free Energy 0.254810 Eh
Sum of electronic and zero-point Energies -957.725436 Eh
Sum of electronic and thermal Energies -957.707976 Eh
Sum of electronic and thermal Enthalpies -957.707032 Eh
Sum of electronic and thermal Free Energies -957.769904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6433 0.6541 2.2542 2.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7755 -111.8897 -138.6313 1.6169 10.3711 4.6981

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