GENERAL INFO

Title: 000291209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O
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: -805.390719181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5014 5.1778 0.0002 5.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6746 -124.3323 -113.0605 -5.7890 -0.0019 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -805.390657445 Eh
Zero-point correction 0.246064 Eh
Thermal correction to Energy 0.259669 Eh
Thermal correction to Enthalpy 0.260613 Eh
Thermal correction to Gibbs Free Energy 0.205542 Eh
Sum of electronic and zero-point Energies -805.144594 Eh
Sum of electronic and thermal Energies -805.130988 Eh
Sum of electronic and thermal Enthalpies -805.130044 Eh
Sum of electronic and thermal Free Energies -805.185116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6776 -5.1579 0.0002 5.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1310 -123.7267 -113.0593 -6.9930 0.0018 0.0001

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