GENERAL INFO

Title: 000043637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 1
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: -806.579157681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1405 -0.2057 -1.6208 1.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9497 -100.7689 -122.2316 -0.1618 1.3263 -2.5595

JOB |

Energies

Energy Value Units
SCF Done: -806.579159733 Eh
Zero-point correction 0.268528 Eh
Thermal correction to Energy 0.283749 Eh
Thermal correction to Enthalpy 0.284694 Eh
Thermal correction to Gibbs Free Energy 0.226196 Eh
Sum of electronic and zero-point Energies -806.310632 Eh
Sum of electronic and thermal Energies -806.295410 Eh
Sum of electronic and thermal Enthalpies -806.294466 Eh
Sum of electronic and thermal Free Energies -806.352964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1355 -0.1918 1.6229 1.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9242 -100.7074 -122.3398 0.1659 1.2129 2.2483

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