GENERAL INFO

Title: 000228254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O
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: -883.780312127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5417 1.5076 0.2860 1.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5183 -117.0891 -122.9696 10.5506 -2.2985 1.6280

JOB |

Energies

Energy Value Units
SCF Done: -883.780327561 Eh
Zero-point correction 0.299632 Eh
Thermal correction to Energy 0.317061 Eh
Thermal correction to Enthalpy 0.318005 Eh
Thermal correction to Gibbs Free Energy 0.253558 Eh
Sum of electronic and zero-point Energies -883.480695 Eh
Sum of electronic and thermal Energies -883.463267 Eh
Sum of electronic and thermal Enthalpies -883.462323 Eh
Sum of electronic and thermal Free Energies -883.526769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5857 1.5176 -0.0517 1.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3290 -117.1971 -123.0993 -9.8384 -4.1240 -0.4355

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