GENERAL INFO

Title: 000160887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 5
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: -1107.15393971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1323 -2.0386 -0.3854 2.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9858 -145.7876 -141.9579 -24.1650 -10.3474 -3.0387

JOB |

Energies

Energy Value Units
SCF Done: -1107.15394824 Eh
Zero-point correction 0.281602 Eh
Thermal correction to Energy 0.301613 Eh
Thermal correction to Enthalpy 0.302557 Eh
Thermal correction to Gibbs Free Energy 0.233709 Eh
Sum of electronic and zero-point Energies -1106.872347 Eh
Sum of electronic and thermal Energies -1106.852335 Eh
Sum of electronic and thermal Enthalpies -1106.851391 Eh
Sum of electronic and thermal Free Energies -1106.920239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1150 2.0391 -0.4306 2.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5948 -145.2680 -142.1739 -24.2633 10.6962 3.0904

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