GENERAL INFO

Title: 000041775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27216
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: -806.588509081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3762 -1.5048 -0.1433 1.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4538 -91.3715 -124.2148 -4.8582 -0.7839 3.1803

JOB |

Energies

Energy Value Units
SCF Done: -806.588472941 Eh
Zero-point correction 0.269142 Eh
Thermal correction to Energy 0.284159 Eh
Thermal correction to Enthalpy 0.285103 Eh
Thermal correction to Gibbs Free Energy 0.227318 Eh
Sum of electronic and zero-point Energies -806.319331 Eh
Sum of electronic and thermal Energies -806.304314 Eh
Sum of electronic and thermal Enthalpies -806.303370 Eh
Sum of electronic and thermal Free Energies -806.361155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3908 1.5080 0.0030 1.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4447 -91.1538 -124.5241 4.8546 0.0090 -0.0100

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