GENERAL INFO

Title: 000097360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -955.676099656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5167 3.5376 -0.0814 3.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1940 -131.6174 -132.9717 9.6248 0.6876 -1.0820

JOB |

Energies

Energy Value Units
SCF Done: -955.676103967 Eh
Zero-point correction 0.253223 Eh
Thermal correction to Energy 0.270157 Eh
Thermal correction to Enthalpy 0.271101 Eh
Thermal correction to Gibbs Free Energy 0.207202 Eh
Sum of electronic and zero-point Energies -955.422881 Eh
Sum of electronic and thermal Energies -955.405947 Eh
Sum of electronic and thermal Enthalpies -955.405003 Eh
Sum of electronic and thermal Free Energies -955.468902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5296 -3.5329 0.0341 3.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0353 -131.5704 -133.0561 9.5832 -0.8273 1.1674

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