GENERAL INFO

Title: 000055572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 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: -804.213951475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2922 0.0001 0.0002 4.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9119 -90.1405 -120.2965 -0.0004 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -804.213951470 Eh
Zero-point correction 0.225700 Eh
Thermal correction to Energy 0.238807 Eh
Thermal correction to Enthalpy 0.239751 Eh
Thermal correction to Gibbs Free Energy 0.186452 Eh
Sum of electronic and zero-point Energies -803.988251 Eh
Sum of electronic and thermal Energies -803.975144 Eh
Sum of electronic and thermal Enthalpies -803.974200 Eh
Sum of electronic and thermal Free Energies -804.027499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2922 -0.0001 0.0002 4.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8894 -90.1405 -120.2965 -0.0002 -0.0001 0.0001

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