GENERAL INFO

Title: 000253028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O3
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: -958.029753535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0189 -1.0616 2.9012 3.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0009 -125.2725 -139.0053 -8.0251 10.0129 -2.4551

JOB |

Energies

Energy Value Units
SCF Done: -958.029712240 Eh
Zero-point correction 0.294032 Eh
Thermal correction to Energy 0.313860 Eh
Thermal correction to Enthalpy 0.314804 Eh
Thermal correction to Gibbs Free Energy 0.240465 Eh
Sum of electronic and zero-point Energies -957.735681 Eh
Sum of electronic and thermal Energies -957.715853 Eh
Sum of electronic and thermal Enthalpies -957.714909 Eh
Sum of electronic and thermal Free Energies -957.789247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9839 -3.1081 0.1570 3.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2239 -135.3092 -128.0183 -10.8813 -6.6274 7.7821

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