GENERAL INFO

Title: 000225328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134717
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: -882.682070085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4116 -2.2843 -2.0073 4.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3848 -113.7348 -131.8555 11.0825 4.1957 2.6619

JOB |

Energies

Energy Value Units
SCF Done: -882.682061241 Eh
Zero-point correction 0.279529 Eh
Thermal correction to Energy 0.295979 Eh
Thermal correction to Enthalpy 0.296923 Eh
Thermal correction to Gibbs Free Energy 0.234720 Eh
Sum of electronic and zero-point Energies -882.402532 Eh
Sum of electronic and thermal Energies -882.386083 Eh
Sum of electronic and thermal Enthalpies -882.385138 Eh
Sum of electronic and thermal Free Energies -882.447341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7107 -2.0077 -1.7563 4.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3951 -110.4974 -132.0845 10.6278 3.1066 1.5100

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