GENERAL INFO

Title: 000277510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14O
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: -882.707914415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1761 -0.0011 1.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6545 -106.7912 -135.7312 0.0000 0.0012 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -882.707914418 Eh
Zero-point correction 0.281363 Eh
Thermal correction to Energy 0.296871 Eh
Thermal correction to Enthalpy 0.297815 Eh
Thermal correction to Gibbs Free Energy 0.238417 Eh
Sum of electronic and zero-point Energies -882.426551 Eh
Sum of electronic and thermal Energies -882.411043 Eh
Sum of electronic and thermal Enthalpies -882.410099 Eh
Sum of electronic and thermal Free Energies -882.469497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1761 -0.0011 1.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6545 -106.7861 -135.7312 0.0000 -0.0012 -0.0042

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