GENERAL INFO

Title: 000049838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 2
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: -882.908561726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1977 2.5647 0.0358 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3170 -112.3157 -126.0874 -9.6059 -4.1594 1.4782

JOB |

Energies

Energy Value Units
SCF Done: -882.908555266 Eh
Zero-point correction 0.295219 Eh
Thermal correction to Energy 0.311898 Eh
Thermal correction to Enthalpy 0.312843 Eh
Thermal correction to Gibbs Free Energy 0.251398 Eh
Sum of electronic and zero-point Energies -882.613337 Eh
Sum of electronic and thermal Energies -882.596657 Eh
Sum of electronic and thermal Enthalpies -882.595713 Eh
Sum of electronic and thermal Free Energies -882.657158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2065 2.5562 -0.0760 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4828 -112.3921 -126.1758 9.1523 -4.1858 -1.4112

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