GENERAL INFO

Title: 000147482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14 O 1
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: -996.911647370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5728 2.9000 0.0292 2.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3024 -129.1075 -150.4874 9.1043 3.0426 1.1239

JOB |

Energies

Energy Value Units
SCF Done: -996.911618840 Eh
Zero-point correction 0.299048 Eh
Thermal correction to Energy 0.316498 Eh
Thermal correction to Enthalpy 0.317442 Eh
Thermal correction to Gibbs Free Energy 0.254035 Eh
Sum of electronic and zero-point Energies -996.612571 Eh
Sum of electronic and thermal Energies -996.595121 Eh
Sum of electronic and thermal Enthalpies -996.594177 Eh
Sum of electronic and thermal Free Energies -996.657583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6682 -2.8792 0.0459 2.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7132 -127.9386 -150.7436 9.6736 -0.1342 0.0711

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