GENERAL INFO

Title: 000264402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O2
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: -959.015781746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4794 3.1244 -4.8755 5.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2727 -127.4804 -130.5687 -0.8715 -7.6353 0.9250

JOB |

Energies

Energy Value Units
SCF Done: -959.015787154 Eh
Zero-point correction 0.303217 Eh
Thermal correction to Energy 0.322596 Eh
Thermal correction to Enthalpy 0.323541 Eh
Thermal correction to Gibbs Free Energy 0.253984 Eh
Sum of electronic and zero-point Energies -958.712570 Eh
Sum of electronic and thermal Energies -958.693191 Eh
Sum of electronic and thermal Enthalpies -958.692246 Eh
Sum of electronic and thermal Free Energies -958.761803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6465 0.1441 3.4858 5.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1001 -114.7772 -131.2674 1.2903 -2.3136 6.2070

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